ChemSpider 2D Image | Methyl (8S)-4-[(1,4'-bipiperidin-1'-ylcarbonyl)oxy]-8-(bromomethyl)-6-[(2E)-3-(4-methoxyphenyl)-2-propenoyl]-2-methyl-3,4,6,7,8,8a-hexahydropyrrolo[3,2-e]indole-1-carboxylate | C35H43BrN4O6

Methyl (8S)-4-[(1,4'-bipiperidin-1'-ylcarbonyl)oxy]-8-(bromomethyl)-6-[(2E)-3-(4-methoxyphenyl)-2-propenoyl]-2-methyl-3,4,6,7,8,8a-hexahydropyrrolo[3,2-e]indole-1-carboxylate

  • Molecular FormulaC35H43BrN4O6
  • Average mass695.643 Da
  • Monoisotopic mass694.236572 Da
  • ChemSpider ID25052594

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 3 defined stereocentres

More details:

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

(8S)-4-[(1,4'-Bipipéridin-1'-ylcarbonyl)oxy]-8-(bromométhyl)-6-[(2E)-3-(4-méthoxyphényl)-2-propenoyl]-2-méthyl-3,4,6,7,8,8a-hexahydropyrrolo[3,2-e]indole-1-carboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl (8S)-4-[(1,4'-bipiperidin-1'-ylcarbonyl)oxy]-8-(bromomethyl)-6-[(2E)-3-(4-methoxyphenyl)-2-propenoyl]-2-methyl-3,4,6,7,8,8a-hexahydropyrrolo[3,2-e]indole-1-carboxylate [ACD/IUPAC Name]
Methyl-(8S)-4-[(1,4'-bipiperidin-1'-ylcarbonyl)oxy]-8-(brommethyl)-6-[(2E)-3-(4-methoxyphenyl)-2-propenoyl]-2-methyl-3,4,6,7,8,8a-hexahydropyrrolo[3,2-e]indol-1-carboxylat [German] [ACD/IUPAC Name]
Pyrrolo[3,2-e]indole-1-carboxylic acid, 4-[([1,4'-bipiperidin]-1'-ylcarbonyl)oxy]-8-(bromomethyl)-3,4,6,7,8,8a-hexahydro-6-[(2E)-3-(4-methoxyphenyl)-1-oxo-2-propen-1-yl]-2-methyl-, methyl ester, (8S)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 858.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 124.7±3.0 kJ/mol
Flash Point: 472.9±34.3 °C
Index of Refraction: 1.648
Molar Refractivity: 177.4±0.4 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 5.75
ACD/LogD (pH 5.5): 2.06
ACD/BCF (pH 5.5): 4.22
ACD/KOC (pH 5.5): 13.99
ACD/LogD (pH 7.4): 3.39
ACD/BCF (pH 7.4): 89.06
ACD/KOC (pH 7.4): 295.11
Polar Surface Area: 104 Å2
Polarizability: 70.3±0.5 10-24cm3
Surface Tension: 65.6±5.0 dyne/cm
Molar Volume: 487.4±5.0 cm3

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