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Search term: NHFGPGKTVSREKM-JNMBUGSCSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | Trimethyl (2S,6aR,11bS)-10-methoxy-7-methyl-3-{[4-(trifluoromethyl)phenyl]sulfonyl}-2,3,6a,7-tetrahydro-1H-pyrrolo[2',3':2,3]pyrido[4,3-b]indole-2,5,6-tricarboxylate | C28H26F3N3O9S

Trimethyl (2S,6aR,11bS)-10-methoxy-7-methyl-3-{[4-(trifluoromethyl)phenyl]sulfonyl}-2,3,6a,7-tetrahydro-1H-pyrrolo[2',3':2,3]pyrido[4,3-b]indole-2,5,6-tricarboxylate

  • Molecular FormulaC28H26F3N3O9S
  • Average mass637.581 Da
  • Monoisotopic mass637.134155 Da
  • ChemSpider ID26395328

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2S,6aR,11bS)-10-Méthoxy-7-méthyl-3-{[4-(trifluorométhyl)phényl]sulfonyl}-2,3,6a,7-tétrahydro-1H-pyrrolo[2',3':2,3]pyrido[4,3-b]indole-2,5,6-tricarboxylate de triméthyle [French] [ACD/IUPAC Name]
1H-Pyrrolo[2',3':2,3]pyrido[4,3-b]indole-2,5,6-tricarboxylic acid, 2,3,6a,7-tetrahydro-10-methoxy-7-methyl-3-[[4-(trifluoromethyl)phenyl]sulfonyl]-, trimethyl ester, (2S,6aR,11bS)- [ACD/Index Name]
Trimethyl (2S,6aR,11bS)-10-methoxy-7-methyl-3-{[4-(trifluoromethyl)phenyl]sulfonyl}-2,3,6a,7-tetrahydro-1H-pyrrolo[2',3':2,3]pyrido[4,3-b]indole-2,5,6-tricarboxylate [ACD/IUPAC Name]
Trimethyl-(2S,6aR,11bS)-10-methoxy-7-methyl-3-{[4-(trifluormethyl)phenyl]sulfonyl}-2,3,6a,7-tetrahydro-1H-pyrrolo[2',3':2,3]pyrido[4,3-b]indol-2,5,6-tricarboxylat [German] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 707.2±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 103.5±3.0 kJ/mol
Flash Point: 381.5±35.7 °C
Index of Refraction: 1.621
Molar Refractivity: 147.4±0.5 cm3
#H bond acceptors: 12
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 2.76
ACD/LogD (pH 5.5): 2.63
ACD/BCF (pH 5.5): 58.67
ACD/KOC (pH 5.5): 641.75
ACD/LogD (pH 7.4): 2.63
ACD/BCF (pH 7.4): 58.70
ACD/KOC (pH 7.4): 642.12
Polar Surface Area: 149 Å2
Polarizability: 58.4±0.5 10-24cm3
Surface Tension: 50.4±7.0 dyne/cm
Molar Volume: 419.2±7.0 cm3

Click to predict properties on the Chemicalize site


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