ChemSpider 2D Image | Citreoindole | C29H28N4O4

Citreoindole

  • Molecular FormulaC29H28N4O4
  • Average mass496.557 Da
  • Monoisotopic mass496.211060 Da
  • ChemSpider ID68003974

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

(3S,6S)-3-Benzyl-6-{[(2S,10R)-10-hydroxy-4-oxo-2-phenyl-1,2,3,4,10,10a-hexahydropyrimido[1,2-a]indol-10-yl]methyl}-2,5-piperazindion [German] [ACD/IUPAC Name]
(3S,6S)-3-Benzyl-6-{[(2S,10R)-10-hydroxy-4-oxo-2-phenyl-1,2,3,4,10,10a-hexahydropyrimido[1,2-a]indol-10-yl]methyl}-2,5-piperazinedione [ACD/IUPAC Name]
(3S,6S)-3-Benzyl-6-{[(2S,10R)-10-hydroxy-4-oxo-2-phényl-1,2,3,4,10,10a-hexahydropyrimido[1,2-a]indol-10-yl]méthyl}-2,5-pipérazinedione [French] [ACD/IUPAC Name]
138655-14-8 [RN]
2,5-Piperazinedione, 3-[[(2S,10R)-1,2,3,4,10,10a-hexahydro-10-hydroxy-4-oxo-2-phenylpyrimido[1,2-a]indol-10-yl]methyl]-6-(phenylmethyl)-, (3S,6S)- [ACD/Index Name]
Citreoindole
(3S,6S)-3-[[(2S,10R,10aR)-1,2,3,4,10,10a-hexahydro-10-hydroxy-4-oxo-2-phenylpyrimido[1,2-a]indol-10-yl]methyl]-6-(phenylmethyl)-2,5-piperazinedione

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

Density: 1.4±0.1 g/cm3
Boiling Point: 869.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 132.3±3.0 kJ/mol
Flash Point: 479.4±34.3 °C
Index of Refraction: 1.713
Molar Refractivity: 137.6±0.4 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.15
ACD/LogD (pH 5.5): 1.74
ACD/BCF (pH 5.5): 12.37
ACD/KOC (pH 5.5): 208.67
ACD/LogD (pH 7.4): 1.76
ACD/BCF (pH 7.4): 12.77
ACD/KOC (pH 7.4): 215.53
Polar Surface Area: 111 Å2
Polarizability: 54.6±0.5 10-24cm3
Surface Tension: 75.1±5.0 dyne/cm
Molar Volume: 351.1±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement