ChemSpider 2D Image | (1'S,2'R,3R,3a'S)-1'-Acetyl-7'-methoxy-2'-(4-pentylbenzoyl)-1',2'-dihydro-3a'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinolin]-2(1H)-one | C34H34N2O4

(1'S,2'R,3R,3a'S)-1'-Acetyl-7'-methoxy-2'-(4-pentylbenzoyl)-1',2'-dihydro-3a'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinolin]-2(1H)-one

  • Molecular FormulaC34H34N2O4
  • Average mass534.645 Da
  • Monoisotopic mass534.251831 Da
  • ChemSpider ID17463240

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1'S,2'R,3R,3a'S)-1'-Acetyl-7'-methoxy-2'-(4-pentylbenzoyl)-1',2'-dihydro-3a'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinolin]-2(1H)-one [ACD/IUPAC Name]
Spiro[3H-indole-3,3'(3'aH)-pyrrolo[1,2-a]quinolin]-2(1H)-one, 1'-acetyl-1',2'-dihydro-7'-methoxy-2'-(4-pentylbenzoyl)-, (1'S,2'R,3R,3a'S)- [ACD/Index Name]
(1'S,2'R,3R,3'aS)-1'-acetyl-7'-methoxy-2'-(4-pentylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
1177721-51-5 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 759.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.6 mmHg at 25°C
    Enthalpy of Vaporization: 110.6±3.0 kJ/mol
    Flash Point: 413.2±32.9 °C
    Index of Refraction: 1.659
    Molar Refractivity: 153.6±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 2
    ACD/LogP: 7.15
    ACD/LogD (pH 5.5): 6.16
    ACD/BCF (pH 5.5): 28536.58
    ACD/KOC (pH 5.5): 53791.17
    ACD/LogD (pH 7.4): 6.16
    ACD/BCF (pH 7.4): 28547.80
    ACD/KOC (pH 7.4): 53812.32
    Polar Surface Area: 76 Å2
    Polarizability: 60.9±0.5 10-24cm3
    Surface Tension: 61.1±5.0 dyne/cm
    Molar Volume: 416.6±5.0 cm3

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