ChemSpider 2D Image | (12bS)-7-(2-Ethoxy-3-methoxyphenyl)-2-[2-(1H-indol-3-yl)ethyl]-12b-methyl-2,3,6,7,12,12b-hexahydropyrazino[1',2':1,2]pyrido[3,4-b]indole-1,4-dione | C34H34N4O4

(12bS)-7-(2-Ethoxy-3-methoxyphenyl)-2-[2-(1H-indol-3-yl)ethyl]-12b-methyl-2,3,6,7,12,12b-hexahydropyrazino[1',2':1,2]pyrido[3,4-b]indole-1,4-dione

  • Molecular FormulaC34H34N4O4
  • Average mass562.658 Da
  • Monoisotopic mass562.257996 Da
  • ChemSpider ID17469965

  • defined stereocentres - 1 of 2 defined stereocentres

More details:

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

(12bS)-7-(2-Ethoxy-3-methoxyphenyl)-2-[2-(1H-indol-3-yl)ethyl]-12b-methyl-2,3,6,7,12,12b-hexahydropyrazino[1',2':1,2]pyrido[3,4-b]indol-1,4-dion [German] [ACD/IUPAC Name]
(12bS)-7-(2-Ethoxy-3-methoxyphenyl)-2-[2-(1H-indol-3-yl)ethyl]-12b-methyl-2,3,6,7,12,12b-hexahydropyrazino[1',2':1,2]pyrido[3,4-b]indole-1,4-dione [ACD/IUPAC Name]
(12bS)-7-(2-Éthoxy-3-méthoxyphényl)-2-[2-(1H-indol-3-yl)éthyl]-12b-méthyl-2,3,6,7,12,12b-hexahydropyrazino[1',2':1,2]pyrido[3,4-b]indole-1,4-dione [French] [ACD/IUPAC Name]
Pyrazino[1',2':1,2]pyrido[3,4-b]indole-1,4-dione, 7-(2-ethoxy-3-methoxyphenyl)-2,3,6,7,12,12b-hexahydro-2-[2-(1H-indol-3-yl)ethyl]-12b-methyl-, (12bS)- [ACD/Index Name]
(12bS)-2-(2-(1H-indol-3-yl)ethyl)-7-(2-ethoxy-3-methoxyphenyl)-12b-methyl-2,3,6,7-tetrahydropyrazino[1',2':1,2]pyrido[3,4-b]indole-1,4(12H,12bH)-dione
956826-65-6 [RN]
MolPort-000-787-850
STOCK1N-62108

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 831.1±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.0 mmHg at 25°C
    Enthalpy of Vaporization: 120.8±3.0 kJ/mol
    Flash Point: 456.4±34.3 °C
    Index of Refraction: 1.721
    Molar Refractivity: 162.1±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 4.47
    ACD/LogD (pH 5.5): 4.52
    ACD/BCF (pH 5.5): 1596.56
    ACD/KOC (pH 5.5): 6830.29
    ACD/LogD (pH 7.4): 4.52
    ACD/BCF (pH 7.4): 1596.56
    ACD/KOC (pH 7.4): 6830.29
    Polar Surface Area: 91 Å2
    Polarizability: 64.2±0.5 10-24cm3
    Surface Tension: 72.9±5.0 dyne/cm
    Molar Volume: 410.1±5.0 cm3

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