ChemSpider 2D Image | bruceolline E | C13H11NO2

bruceolline E

  • Molecular FormulaC13H11NO2
  • Average mass213.232 Da
  • Monoisotopic mass213.078979 Da
  • ChemSpider ID28289311

More details:

Featured data source
Natural Product Updates

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

3,3-Dimethyl-3,4-dihydrocyclopenta[b]indol-1,2-dion [German] [ACD/IUPAC Name]
3,3-Dimethyl-3,4-dihydrocyclopenta[b]indole-1,2-dione [ACD/IUPAC Name]
3,3-Diméthyl-3,4-dihydrocyclopenta[b]indole-1,2-dione [French] [ACD/IUPAC Name]
bruceolline E
Cyclopent[b]indole-1,2-dione, 3,4-dihydro-3,3-dimethyl- [ACD/Index Name]
  • Miscellaneous

    • Chemical Class:

      An indole alkaloid that is 1,2,3,4-tetrahydrocyclopenta[<ital>b</ital>]indole substituted by geminal-methyl groups at position 3 and oxo groups at positions 1 and 2. It has been isolated from the etha nol extract of the stems of <ital>Brucea mollis</ital>. ChEBI CHEBI:68926
      An indole alkaloid that is 1,2,3,4-tetrahydrocyclopenta[b]indole substituted by geminal-methyl groups at position 3 and oxo groups at positions 1 and 2. It has been isolated from the etha; nol extract of the stems of Brucea mollis. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:68926
      An indole alkaloid that is 1,2,3,4-tetrahydrocyclopenta[b]indole substituted by geminal-methyl groups at position 3 and oxo groups at positions 1 and 2. It has been isolated from the ethanol extract o f the stems of Brucea mollis. ChEBI CHEBI:68926

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

Density: 1.3±0.1 g/cm3
Boiling Point: 402.8±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.4±3.0 kJ/mol
Flash Point: 199.7±32.1 °C
Index of Refraction: 1.665
Molar Refractivity: 60.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.25
ACD/LogD (pH 5.5): 2.06
ACD/BCF (pH 5.5): 21.52
ACD/KOC (pH 5.5): 313.07
ACD/LogD (pH 7.4): 2.06
ACD/BCF (pH 7.4): 21.52
ACD/KOC (pH 7.4): 313.07
Polar Surface Area: 50 Å2
Polarizability: 23.9±0.5 10-24cm3
Surface Tension: 56.7±3.0 dyne/cm
Molar Volume: 162.4±3.0 cm3

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