ChemSpider 2D Image | 3-[(1-methyl-3-indolyl)methylidene]-1H-pyrrolo[3,2-b]pyridin-2-one | C17H13N3O

3-[(1-methyl-3-indolyl)methylidene]-1H-pyrrolo[3,2-b]pyridin-2-one

  • Molecular FormulaC17H13N3O
  • Average mass275.305 Da
  • Monoisotopic mass275.105865 Da
  • ChemSpider ID8119077

  • Double-bond stereo - Double-bond stereo

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(3Z)-1,3-Dihydro-3-[(1-methyl-1H-indol-3-yl)methylene]-2H-pyrrolo[3,2-b]pyridin-2-one
(3Z)-3-[(1-Methyl-1H-indol-3-yl)methylen]-1,3-dihydro-2H-pyrrolo[3,2-b]pyridin-2-on [German] [ACD/IUPAC Name]
(3Z)-3-[(1-Methyl-1H-indol-3-yl)methylene]-1,3-dihydro-2H-pyrrolo[3,2-b]pyridin-2-one [ACD/IUPAC Name]
(3Z)-3-[(1-Méthyl-1H-indol-3-yl)méthylène]-1,3-dihydro-2H-pyrrolo[3,2-b]pyridin-2-one [French] [ACD/IUPAC Name]
(3Z)-3-[(1-methyl-1H-indol-3-yl)methylidene]-1,3-dihydro-2H-pyrrolo[3,2-b]pyridin-2-one
(3Z)-3-[(1-methyl-1H-indol-3-yl)methylidene]-1H,2H,3H-pyrrolo[3,2-b]pyridin-2-one
2H-Pyrrolo[3,2-b]pyridin-2-one, 1,3-dihydro-3-[(1-methyl-1H-indol-3-yl)methylene]-, (3Z)- [ACD/Index Name]
3-[(1-methyl-3-indolyl)methylidene]-1H-pyrrolo[3,2-b]pyridin-2-one
504433-23-2 [RN]
504433-24-3 [RN]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Enzyme-Linked Receptors Tocris Bioscience 2238
      GW 441756 is a specific Tropomyosin-related kinase A (TrkA) inhibitor with an IC50 value of 2 nM; little activity to c-Raf1 and CDK2. MedChem Express
      GW 441756 is a specific Tropomyosin-related kinase A (TrkA) inhibitor with an IC50 value of 2 nM; little activity to c-Raf1 and CDK2.; IC50 Value: 2 nM [1]; Target: TrkA; in vitro: GW441756 specifically blocked TrkA-induced cell death in a dose-dependent manner, but there was no effect in uninduced cells. MedChem Express HY-18314
      Potent, selective inhibitor of the NGF receptor tyrosine kinase A (TrkA) (IC50 = 2 nM). Displays > 100-fold selectivity over a range of other kinases. Tocris Bioscience 2238
      Protein Tyrosine Kinase/RTK MedChem Express HY-18314
      Protein Tyrosine Kinase/RTK; MedChem Express HY-18314
      Receptor Tyrosine Kinases (RTKs) Tocris Bioscience 2238
      Trk Receptors Tocris Bioscience 2238
      TrkA MedChem Express HY-18314

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 568.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.3±3.0 kJ/mol
Flash Point: 297.3±30.1 °C
Index of Refraction: 1.708
Molar Refractivity: 81.4±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.90
ACD/LogD (pH 5.5): 2.47
ACD/BCF (pH 5.5): 44.64
ACD/KOC (pH 5.5): 527.81
ACD/LogD (pH 7.4): 2.47
ACD/BCF (pH 7.4): 44.64
ACD/KOC (pH 7.4): 527.80
Polar Surface Area: 47 Å2
Polarizability: 32.3±0.5 10-24cm3
Surface Tension: 52.9±7.0 dyne/cm
Molar Volume: 208.8±7.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.91E-010  (Modified Grain method)
    Subcooled liquid VP: 3.64E-008 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  41.12
       log Kow used: 3.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  544.74 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.445E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.07  (KowWin est)
  Log Kaw used:  -14.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.325
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6721
   Biowin2 (Non-Linear Model)     :   0.5380
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3224  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6372  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0586
   Biowin6 (MITI Non-Linear Model):   0.0182
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0073
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.85E-006 Pa (3.64E-008 mm Hg)
  Log Koa (Koawin est  ): 17.325
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.618 
       Octanol/air (Koa) model:  5.19E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.957 
       Mackay model           :  0.98 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 182.9453 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.702 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Fraction sorbed to airborne particulates (phi): 0.969 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.01E+004
      Log Koc:  4.479 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.660 (BCF = 45.71)
       log Kow used: 3.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.143E+012  hours   (2.976E+011 days)
    Half-Life from Model Lake : 7.792E+013  hours   (3.247E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               6.33  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.20  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.61e-008       0.614        1000       
   Water     12.6            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  0.335           8.1e+003     0          
     Persistence Time: 1.79e+003 hr

Click to predict properties on the Chemicalize site


Advertisement