ChemSpider 2D Image | Ethyl 3-(4-fluorobenzoyl)-1,1-dimethyl-8-{[(3-pyridinylmethyl)carbamoyl]oxy}-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate | C31H29FN4O5

Ethyl 3-(4-fluorobenzoyl)-1,1-dimethyl-8-{[(3-pyridinylmethyl)carbamoyl]oxy}-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate

  • Molecular FormulaC31H29FN4O5
  • Average mass556.584 Da
  • Monoisotopic mass556.212219 Da
  • ChemSpider ID8590743

More details:

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

3-(4-Fluorobenzoyl)-1,1-diméthyl-8-{[(3-pyridinylméthyl)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-8-[[[(3-pyridinylmethyl)amino]carbonyl]oxy]-, ethyl ester [ACD/Index Name]
Ethyl 3-(4-fluorobenzoyl)-1,1-dimethyl-8-{[(3-pyridinylmethyl)carbamoyl]oxy}-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate [ACD/IUPAC Name]
Ethyl-3-(4-fluorbenzoyl)-1,1-dimethyl-8-{[(3-pyridinylmethyl)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: 765.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 111.5±3.0 kJ/mol
Flash Point: 416.7±32.9 °C
Index of Refraction: 1.630
Molar Refractivity: 150.5±0.3 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 4.31
ACD/LogD (pH 5.5): 4.06
ACD/BCF (pH 5.5): 689.91
ACD/KOC (pH 5.5): 3596.57
ACD/LogD (pH 7.4): 4.12
ACD/BCF (pH 7.4): 794.84
ACD/KOC (pH 7.4): 4143.58
Polar Surface Area: 114 Å2
Polarizability: 59.7±0.5 10-24cm3
Surface Tension: 56.4±3.0 dyne/cm
Molar Volume: 422.9±3.0 cm3

Click to predict properties on the Chemicalize site


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