ChemSpider 2D Image | Indomethacin acyl glucuronide | C25H24ClNO10

Indomethacin acyl glucuronide

  • Molecular FormulaC25H24ClNO10
  • Average mass533.912 Da
  • Monoisotopic mass533.108887 Da
  • ChemSpider ID26324548

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

1-O-{[1-(4-Chlorbenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetyl}-β-D-glucopyranuronsäure [German] [ACD/IUPAC Name]
1-O-{[1-(4-Chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetyl}-β-D-glucopyranuronic acid [ACD/IUPAC Name]
75523-11-4 [RN]
Acide 1-O-{2-[1-(4-chlorobenzoyl)-5-méthoxy-2-méthyl-1H-indol-3-yl]acétyl}-β-D-glucopyranuronique [French] [ACD/IUPAC Name]
Indomethacin acyl glucuronide
β-D-Glucopyranuronic acid, 1-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetate] [ACD/Index Name]
(2S,3S,4S,5R,6S)-6-({2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
(2S,3S,4S,5R,6S)-6-({2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
[75523-11-4] [RN]
1-O-{[1-(4-Chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetyl}-?-D-glucopyranuronic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 708.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 108.8±3.0 kJ/mol
    Flash Point: 382.3±32.9 °C
    Index of Refraction: 1.664
    Molar Refractivity: 125.9±0.5 cm3
    #H bond acceptors: 11
    #H bond donors: 4
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 2
    ACD/LogP: 2.87
    ACD/LogD (pH 5.5): -0.79
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.57
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 165 Å2
    Polarizability: 49.9±0.5 10-24cm3
    Surface Tension: 60.4±7.0 dyne/cm
    Molar Volume: 339.2±7.0 cm3

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