ChemSpider 2D Image | 1-[(1S,4R)-2-Azabicyclo[2.2.1]hept-2-yl]-2-{2-(3,5-dimethylphenyl)-3-[(2S)-1-{[4-(4-pyridinyl)butyl]amino}-2-propanyl]-1H-indol-5-yl}-2-methyl-1-propanone | C38H48N4O

1-[(1S,4R)-2-Azabicyclo[2.2.1]hept-2-yl]-2-{2-(3,5-dimethylphenyl)-3-[(2S)-1-{[4-(4-pyridinyl)butyl]amino}-2-propanyl]-1H-indol-5-yl}-2-methyl-1-propanone

  • Molecular FormulaC38H48N4O
  • Average mass576.814 Da
  • Monoisotopic mass576.382813 Da
  • ChemSpider ID23176659

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

1-[(1S,4R)-2-Azabicyclo[2.2.1]hept-2-yl]-2-{2-(3,5-dimethylphenyl)-3-[(2S)-1-{[4-(4-pyridinyl)butyl]amino}-2-propanyl]-1H-indol-5-yl}-2-methyl-1-propanon [German] [ACD/IUPAC Name]
1-[(1S,4R)-2-Azabicyclo[2.2.1]hept-2-yl]-2-{2-(3,5-dimethylphenyl)-3-[(2S)-1-{[4-(4-pyridinyl)butyl]amino}-2-propanyl]-1H-indol-5-yl}-2-methyl-1-propanone [ACD/IUPAC Name]
1-[(1S,4R)-2-Azabicyclo[2.2.1]hept-2-yl]-2-{2-(3,5-diméthylphényl)-3-[(2S)-1-{[4-(4-pyridinyl)butyl]amino}-2-propanyl]-1H-indol-5-yl}-2-méthyl-1-propanone [French] [ACD/IUPAC Name]
1-[(1S,4R)-2-azabicyclo[2.2.1]hept-2-yl]-2-{2-(3,5-dimethylphenyl)-3-[(2S)-1-{[4-(pyridin-4-yl)butyl]amino}propan-2-yl]-1H-indol-5-yl}-2-methylpropan-1-one
1-Propanone, 1-[(1S,4R)-2-azabicyclo[2.2.1]hept-2-yl]-2-[2-(3,5-dimethylphenyl)-3-[(1S)-1-methyl-2-[[4-(4-pyridinyl)butyl]amino]ethyl]-1H-indol-5-yl]-2-methyl- [ACD/Index Name]
1-(1S,4R)-2-Aza-bicyclo[2.2.1]hept-2-yl-2-{2-(3,5-dimethyl-phenyl)-3-[(S)-1-methyl-2-(4-pyridin-4-yl-butylamino)-ethyl]-1H-indol-5-yl}-2-methyl-propan-1-one
CHEMBL315326
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL315326/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 780.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 113.6±3.0 kJ/mol
Flash Point: 426.1±32.9 °C
Index of Refraction: 1.610
Molar Refractivity: 177.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 7.44
ACD/LogD (pH 5.5): 3.64
ACD/BCF (pH 5.5): 47.07
ACD/KOC (pH 5.5): 51.90
ACD/LogD (pH 7.4): 4.48
ACD/BCF (pH 7.4): 322.64
ACD/KOC (pH 7.4): 355.74
Polar Surface Area: 61 Å2
Polarizability: 70.3±0.5 10-24cm3
Surface Tension: 49.8±3.0 dyne/cm
Molar Volume: 511.2±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement