ChemSpider 2D Image | (2'S,3S,3'S,10b'R)-3'-(1,3-Benzodioxol-5-ylcarbonyl)-2'-isonicotinoyl-2',3'-dihydro-10b'H-spiro[indole-3,1'-pyrrolo[2,1-a]isoquinolin]-2(1H)-one | C33H23N3O5

(2'S,3S,3'S,10b'R)-3'-(1,3-Benzodioxol-5-ylcarbonyl)-2'-isonicotinoyl-2',3'-dihydro-10b'H-spiro[indole-3,1'-pyrrolo[2,1-a]isoquinolin]-2(1H)-one

  • Molecular FormulaC33H23N3O5
  • Average mass541.553 Da
  • Monoisotopic mass541.163757 Da
  • ChemSpider ID22880069

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2'S,3S,3'S,10b'R)-3'-(1,3-Benzodioxol-5-ylcarbonyl)-2'-isonicotinoyl-2',3'-dihydro-10b'H-spiro[indole-3,1'-pyrrolo[2,1-a]isoquinolin]-2(1H)-one [ACD/IUPAC Name]
Spiro[3H-indole-3,1'(10'bH)-pyrrolo[2,1-a]isoquinolin]-2(1H)-one, 3'-(1,3-benzodioxol-5-ylcarbonyl)-2',3'-dihydro-2'-(4-pyridinylcarbonyl)-, (2'S,3S,3'S,10b'R)- [ACD/Index Name]
(2'S,3S,3'S,10b'R)-3'-(1,3-benzodioxol-5-ylcarbonyl)-2'-(pyridin-4-ylcarbonyl)-2',3'-dihydro-10b'H-spiro[indole-3,1'-pyrrolo[2,1-a]isoquinolin]-2(1H)-one
(2'S,3S,3'S,10'bR)-3'-(1,3-benzodioxole-5-carbonyl)-2'-(pyridine-4-carbonyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
1177699-39-6 [RN]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 833.4±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.1 mmHg at 25°C
    Enthalpy of Vaporization: 121.1±3.0 kJ/mol
    Flash Point: 457.8±34.3 °C
    Index of Refraction: 1.763
    Molar Refractivity: 148.0±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 2
    ACD/LogP: 5.88
    ACD/LogD (pH 5.5): 4.76
    ACD/BCF (pH 5.5): 2431.89
    ACD/KOC (pH 5.5): 9225.92
    ACD/LogD (pH 7.4): 4.76
    ACD/BCF (pH 7.4): 2436.62
    ACD/KOC (pH 7.4): 9243.87
    Polar Surface Area: 98 Å2
    Polarizability: 58.7±0.5 10-24cm3
    Surface Tension: 83.9±5.0 dyne/cm
    Molar Volume: 358.5±5.0 cm3

    Click to predict properties on the Chemicalize site


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