ChemSpider 2D Image | 2-Methyl-2-propanyl (6aR,10aS)-2-[4-isopropoxy-2-(trifluoromethyl)phenyl]-4,5,7,8,10,10a-hexahydropyrido[4,3-b]pyrrolo[3,2,1-hi]indole-9(6aH)-carboxylate | C28H33F3N2O3

2-Methyl-2-propanyl (6aR,10aS)-2-[4-isopropoxy-2-(trifluoromethyl)phenyl]-4,5,7,8,10,10a-hexahydropyrido[4,3-b]pyrrolo[3,2,1-hi]indole-9(6aH)-carboxylate

  • Molecular FormulaC28H33F3N2O3
  • Average mass502.568 Da
  • Monoisotopic mass502.244324 Da
  • ChemSpider ID8317363

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(6aR,10aS)-2-[4-Isopropoxy-2-(trifluorométhyl)phényl]-4,5,7,8,10,10a-hexahydropyrido[4,3-b]pyrrolo[3,2,1-hi]indole-9(6aH)-carboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl (6aR,10aS)-2-[4-isopropoxy-2-(trifluoromethyl)phenyl]-4,5,7,8,10,10a-hexahydropyrido[4,3-b]pyrrolo[3,2,1-hi]indole-9(6aH)-carboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-(6aR,10aS)-2-[4-isopropoxy-2-(trifluormethyl)phenyl]-4,5,7,8,10,10a-hexahydropyrido[4,3-b]pyrrolo[3,2,1-hi]indol-9(6aH)-carboxylat [German] [ACD/IUPAC Name]
Pyrido[4,3-b]pyrrolo[3,2,1-hi]indole-9(6aH)-carboxylic acid, 4,5,7,8,10,10a-hexahydro-2-[4-(1-methylethoxy)-2-(trifluoromethyl)phenyl]-, 1,1-dimethylethyl ester, (6aR,10aS)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 581.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.0±3.0 kJ/mol
Flash Point: 305.5±30.1 °C
Index of Refraction: 1.585
Molar Refractivity: 131.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 6.92
ACD/LogD (pH 5.5): 6.83
ACD/BCF (pH 5.5): 90212.16
ACD/KOC (pH 5.5): 121599.38
ACD/LogD (pH 7.4): 6.84
ACD/BCF (pH 7.4): 92867.36
ACD/KOC (pH 7.4): 125178.41
Polar Surface Area: 42 Å2
Polarizability: 52.0±0.5 10-24cm3
Surface Tension: 48.9±5.0 dyne/cm
Molar Volume: 390.8±5.0 cm3

Click to predict properties on the Chemicalize site


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