ChemSpider 2D Image | bruceolline J | C13H13NO2

bruceolline J

  • Molecular FormulaC13H13NO2
  • Average mass215.248 Da
  • Monoisotopic mass215.094635 Da
  • ChemSpider ID28532613
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2R)-2-Hydroxy-3,3-dimethyl-3,4-dihydrocyclopenta[b]indol-1(2H)-on [German] [ACD/IUPAC Name]
(2R)-2-Hydroxy-3,3-dimethyl-3,4-dihydrocyclopenta[b]indol-1(2H)-one [ACD/IUPAC Name]
(2R)-2-Hydroxy-3,3-diméthyl-3,4-dihydrocyclopenta[b]indol-1(2H)-one [French] [ACD/IUPAC Name]
(2R)-3,4-Dihydro-2-hydroxy-3,3-dimethylcyclopent[b]indol-1(2H)-one
1346764-82-6 [RN]
bruceolline J
Cyclopent[b]indol-1(2H)-one, 3,4-dihydro-2-hydroxy-3,3-dimethyl-, (2R)- [ACD/Index Name]
https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:68921
  • Miscellaneous
    • Chemical Class:

      An indole alkaloid that is 1,2,3,4-tetrahydrocyclopenta[<ital>b</ital>]indole substituted by a hydroxy group at position 2, geminal-methyl groups at position 3 and an oxo group at position 1. It has b een isolated from the ethanol extract of the stems of <ital>Brucea mollis</ital>. ChEBI CHEBI:68921
      An indole alkaloid that is 1,2,3,4-tetrahydrocyclopenta[b]indole substituted by a hydroxy group at position 2, geminal-methyl groups at position 3 and an oxo group at position 1. It has b; een isolate d from the ethanol extract of the stems of Brucea mollis. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:68921

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 439.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 73.4±3.0 kJ/mol
Flash Point: 219.4±28.7 °C
Index of Refraction: 1.683
Molar Refractivity: 61.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.45
ACD/LogD (pH 5.5): 2.32
ACD/BCF (pH 5.5): 34.27
ACD/KOC (pH 5.5): 436.84
ACD/LogD (pH 7.4): 2.32
ACD/BCF (pH 7.4): 34.27
ACD/KOC (pH 7.4): 436.84
Polar Surface Area: 53 Å2
Polarizability: 24.5±0.5 10-24cm3
Surface Tension: 61.1±3.0 dyne/cm
Molar Volume: 162.9±3.0 cm3

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