ChemSpider 2D Image | Ethyl (1'S,2'S,3R,3a'R)-2-oxo-2'-(4-pentylbenzoyl)-1,1',2,2'-tetrahydro-3a'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-1'-carboxylate | C34H34N2O4

Ethyl (1'S,2'S,3R,3a'R)-2-oxo-2'-(4-pentylbenzoyl)-1,1',2,2'-tetrahydro-3a'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-1'-carboxylate

  • Molecular FormulaC34H34N2O4
  • Average mass534.645 Da
  • Monoisotopic mass534.251831 Da
  • ChemSpider ID17464353

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

Ethyl (1'S,2'S,3R,3a'R)-2-oxo-2'-(4-pentylbenzoyl)-1,1',2,2'-tetrahydro-3a'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-1'-carboxylate [ACD/IUPAC Name]
Spiro[3H-indole-3,3'(3'aH)-pyrrolo[1,2-a]quinoline]-1'-carboxylic acid, 1,1',2,2'-tetrahydro-2-oxo-2'-(4-pentylbenzoyl)-, ethyl ester, (1'S,2'S,3R,3a'R)- [ACD/Index Name]
(1'S,2'S,3R,3a'R)-ethyl 2-oxo-2'-(4-pentylbenzoyl)-2',3a'-dihydro-1'H-spiro[indoline-3,3'-pyrrolo[1,2-a]quinoline]-1'-carboxylate
1212470-41-1 [RN]
ethyl (1'S,2'S,3R,3'aR)-2-oxo-2'-(4-pentylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carboxylate

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 720.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 105.2±3.0 kJ/mol
    Flash Point: 389.2±32.9 °C
    Index of Refraction: 1.658
    Molar Refractivity: 153.6±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 2
    ACD/LogP: 8.03
    ACD/LogD (pH 5.5): 6.90
    ACD/BCF (pH 5.5): 103977.45
    ACD/KOC (pH 5.5): 135731.58
    ACD/LogD (pH 7.4): 6.90
    ACD/BCF (pH 7.4): 103995.60
    ACD/KOC (pH 7.4): 135755.28
    Polar Surface Area: 76 Å2
    Polarizability: 60.9±0.5 10-24cm3
    Surface Tension: 61.2±5.0 dyne/cm
    Molar Volume: 417.1±5.0 cm3

    Click to predict properties on the Chemicalize site


    Advertisement