ChemSpider 2D Image | Ethyl 5-bromo-4-[(dimethylamino)methyl]-6-hydroxy-1-methyl-2-[(phenylsulfanyl)methyl]-1H-indole-3-carboxylate | C22H25BrN2O3S

Ethyl 5-bromo-4-[(dimethylamino)methyl]-6-hydroxy-1-methyl-2-[(phenylsulfanyl)methyl]-1H-indole-3-carboxylate

  • Molecular FormulaC22H25BrN2O3S
  • Average mass477.414 Da
  • Monoisotopic mass476.076904 Da
  • ChemSpider ID31094571

More details:

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

1H-Indole-3-carboxylic acid, 5-bromo-4-[(dimethylamino)methyl]-6-hydroxy-1-methyl-2-[(phenylthio)methyl]-, ethyl ester [ACD/Index Name]
5-Bromo-4-[(diméthylamino)méthyl]-6-hydroxy-1-méthyl-2-[(phénylsulfanyl)méthyl]-1H-indole-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 5-bromo-4-[(dimethylamino)methyl]-6-hydroxy-1-methyl-2-[(phenylsulfanyl)methyl]-1H-indole-3-carboxylate [ACD/IUPAC Name]
Ethyl-5-brom-4-[(dimethylamino)methyl]-6-hydroxy-1-methyl-2-[(phenylsulfanyl)methyl]-1H-indol-3-carboxylat [German] [ACD/IUPAC Name]
5-Bromo-4-dimethylaminomethyl-6-hydroxy-1-methyl-2-phenylsulfanylmethyl-1H-indole-3-carboxylic acid ethyl ester
ETHYL 5-BROMO-4-[(DIMETHYLAMINO)METHYL]-6-HYDROXY-1-METHYL-2-[(PHENYLSULFANYL)METHYL]INDOLE-3-CARBOXYLATE

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

Density: 1.4±0.1 g/cm3
Boiling Point: 598.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.4±3.0 kJ/mol
Flash Point: 315.8±30.1 °C
Index of Refraction: 1.620
Molar Refractivity: 121.9±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.72
ACD/LogD (pH 5.5): 3.27
ACD/BCF (pH 5.5): 64.16
ACD/KOC (pH 5.5): 200.65
ACD/LogD (pH 7.4): 4.68
ACD/BCF (pH 7.4): 1620.13
ACD/KOC (pH 7.4): 5066.99
Polar Surface Area: 80 Å2
Polarizability: 48.3±0.5 10-24cm3
Surface Tension: 45.3±7.0 dyne/cm
Molar Volume: 347.3±7.0 cm3

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