ChemSpider 2D Image | Ethyl 3-(4-fluorobenzoyl)-1,1-dimethyl-9-{[methyl(2-pyridinyl)carbamoyl]oxy}-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate | C31H29FN4O5

Ethyl 3-(4-fluorobenzoyl)-1,1-dimethyl-9-{[methyl(2-pyridinyl)carbamoyl]oxy}-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate

  • Molecular FormulaC31H29FN4O5
  • Average mass556.584 Da
  • Monoisotopic mass556.212219 Da
  • ChemSpider ID9424924

More details:

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

3-(4-Fluorobenzoyl)-1,1-diméthyl-9-{[méthyl(2-pyridinyl)carbamoyl]oxy}-1,2,3,6-tétrahydroazépino[4,5-b]indole-5-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Azepino[4,5-b]indole-5-carboxylic acid, 3-(4-fluorobenzoyl)-1,2,3,6-tetrahydro-1,1-dimethyl-9-[[(methyl-2-pyridinylamino)carbonyl]oxy]-, ethyl ester [ACD/Index Name]
Ethyl 3-(4-fluorobenzoyl)-1,1-dimethyl-9-{[methyl(2-pyridinyl)carbamoyl]oxy}-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate [ACD/IUPAC Name]
Ethyl-3-(4-fluorbenzoyl)-1,1-dimethyl-9-{[methyl(2-pyridinyl)carbamoyl]oxy}-1,2,3,6-tetrahydroazepino[4,5-b]indol-5-carboxylat [German] [ACD/IUPAC 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: 745.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 108.7±3.0 kJ/mol
Flash Point: 404.8±32.9 °C
Index of Refraction: 1.643
Molar Refractivity: 151.7±0.3 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 3.98
ACD/LogD (pH 5.5): 4.11
ACD/BCF (pH 5.5): 777.96
ACD/KOC (pH 5.5): 4065.34
ACD/LogD (pH 7.4): 4.11
ACD/BCF (pH 7.4): 789.56
ACD/KOC (pH 7.4): 4125.98
Polar Surface Area: 105 Å2
Polarizability: 60.1±0.5 10-24cm3
Surface Tension: 58.0±3.0 dyne/cm
Molar Volume: 419.3±3.0 cm3

Click to predict properties on the Chemicalize site


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