ChemSpider 2D Image | Methyl 5-chloro-3-({[(9S)-6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl]acetyl}amino)-1H-indole-2-carboxylate | C23H23ClN4O4

Methyl 5-chloro-3-({[(9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetyl}amino)-1H-indole-2-carboxylate

  • Molecular FormulaC23H23ClN4O4
  • Average mass454.906 Da
  • Monoisotopic mass454.140778 Da
  • ChemSpider ID64863557

  • defined stereocentres - 1 of 2 defined stereocentres

More details:

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

1H-Indole-2-carboxylic acid, 5-chloro-3-[[2-[(5S)-1,5,6,8-tetrahydro-8-oxo-1,5-methano-2H-pyrido[1,2-a][1,5]diazocin-3(4H)-yl]acetyl]amino]-, methyl ester [ACD/Index Name]
5-Chloro-3-({2-[(9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridéca-2,4-dién-11-yl]acétyl}amino)-1H-indole-2-carboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 5-chloro-3-({[(9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetyl}amino)-1H-indole-2-carboxylate [ACD/IUPAC Name]
Methyl-5-chlor-3-({[(9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetyl}amino)-1H-indol-2-carboxylat [German] [ACD/IUPAC Name]
1212433-80-1 [RN]
methyl 5-chloro-3-(2-((1S,5R)-8-oxo-5,6-dihydro-1H-1,5-methanopyrido[1,2-a][1,5]diazocin-3(2H,4H,8H)-yl)acetamido)-1H-indole-2-carboxylate

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 788.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.8 mmHg at 25°C
    Enthalpy of Vaporization: 114.7±3.0 kJ/mol
    Flash Point: 430.8±32.9 °C
    Index of Refraction: 1.706
    Molar Refractivity: 119.4±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.46
    ACD/LogD (pH 5.5): 2.26
    ACD/BCF (pH 5.5): 22.78
    ACD/KOC (pH 5.5): 227.46
    ACD/LogD (pH 7.4): 2.80
    ACD/BCF (pH 7.4): 78.38
    ACD/KOC (pH 7.4): 782.67
    Polar Surface Area: 95 Å2
    Polarizability: 47.3±0.5 10-24cm3
    Surface Tension: 74.5±5.0 dyne/cm
    Molar Volume: 307.0±5.0 cm3

    Click to predict properties on the Chemicalize site


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