ChemSpider 2D Image | (3aS)-1,3a,8-Trimethyl-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indole-5,6-dione | C13H16N2O2

(3aS)-1,3a,8-Trimethyl-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indole-5,6-dione

  • Molecular FormulaC13H16N2O2
  • Average mass232.278 Da
  • Monoisotopic mass232.121185 Da
  • ChemSpider ID23168364

  • defined stereocentres - 1 of 2 defined stereocentres

More details:

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

(3aS)-1,3a,8-Trimethyl-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indol-5,6-dion [German] [ACD/IUPAC Name]
(3aS)-1,3a,8-Trimethyl-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indole-5,6-dione [ACD/IUPAC Name]
(3aS)-1,3a,8-Triméthyl-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indole-5,6-dione [French] [ACD/IUPAC Name]
Pyrrolo[2,3-b]indole-5,6-dione, 1,2,3,3a,8,8a-hexahydro-1,3a,8-trimethyl-, (3aS)- [ACD/Index Name]
(S)-1,3a,8-Trimethyl-1,2,3,3a,8,8a-hexahydro-pyrrolo[2,3-b]indole-5,6-dione
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL311118/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 359.5±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.5±3.0 kJ/mol
Flash Point: 157.4±20.2 °C
Index of Refraction: 1.616
Molar Refractivity: 63.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.47
ACD/LogD (pH 5.5): -2.07
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.37
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.26
Polar Surface Area: 41 Å2
Polarizability: 25.2±0.5 10-24cm3
Surface Tension: 51.9±5.0 dyne/cm
Molar Volume: 181.5±5.0 cm3

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