ChemSpider 2D Image | (12bS)-2-[2-(1H-Indol-3-yl)ethyl]-7-(4-isopropoxy-3-methoxyphenyl)-12b-methyl-2,3,6,7,12,12b-hexahydropyrazino[1',2':1,2]pyrido[3,4-b]indole-1,4-dione | C35H36N4O4

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

  • Molecular FormulaC35H36N4O4
  • Average mass576.685 Da
  • Monoisotopic mass576.273682 Da
  • ChemSpider ID17469092

  • defined stereocentres - 1 of 2 defined stereocentres

More details:

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

(12bS)-2-[2-(1H-Indol-3-yl)ethyl]-7-(4-isopropoxy-3-methoxyphenyl)-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)-2-[2-(1H-Indol-3-yl)ethyl]-7-(4-isopropoxy-3-methoxyphenyl)-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)-2-[2-(1H-Indol-3-yl)éthyl]-7-(4-isopropoxy-3-méthoxyphényl)-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, 2,3,6,7,12,12b-hexahydro-2-[2-(1H-indol-3-yl)ethyl]-7-[3-methoxy-4-(1-methylethoxy)phenyl]-12b-methyl-, (12bS)- [ACD/Index Name]
(12bS)-2-(2-(1H-indol-3-yl)ethyl)-7-(4-isopropoxy-3-methoxyphenyl)-12b-methyl-2,3,6,7-tetrahydropyrazino[1',2':1,2]pyrido[3,4-b]indole-1,4(12H,12bH)-dione
956960-67-1 [RN]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.4±0.1 g/cm3
    Boiling Point: 840.0±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.1 mmHg at 25°C
    Enthalpy of Vaporization: 122.1±3.0 kJ/mol
    Flash Point: 461.8±34.3 °C
    Index of Refraction: 1.710
    Molar Refractivity: 166.7±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 4.82
    ACD/LogD (pH 5.5): 4.69
    ACD/BCF (pH 5.5): 2176.30
    ACD/KOC (pH 5.5): 8525.81
    ACD/LogD (pH 7.4): 4.69
    ACD/BCF (pH 7.4): 2176.30
    ACD/KOC (pH 7.4): 8525.81
    Polar Surface Area: 91 Å2
    Polarizability: 66.1±0.5 10-24cm3
    Surface Tension: 70.4±5.0 dyne/cm
    Molar Volume: 426.7±5.0 cm3

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