ChemSpider 2D Image | (3S,5aR,10bS,11aS)-10b-Hydroxy-3-{[7-(3-methyl-2-buten-1-yl)-1H-indol-3-yl]methyl}-6,10b,11,11a-tetrahydro-2H-pyrazino[1',2':1,5]pyrrolo[2,3-b]indole-1,4(3H,5aH)-dione | C27H28N4O3

(3S,5aR,10bS,11aS)-10b-Hydroxy-3-{[7-(3-methyl-2-buten-1-yl)-1H-indol-3-yl]methyl}-6,10b,11,11a-tetrahydro-2H-pyrazino[1',2':1,5]pyrrolo[2,3-b]indole-1,4(3H,5aH)-dione

  • Molecular FormulaC27H28N4O3
  • Average mass456.536 Da
  • Monoisotopic mass456.216156 Da
  • ChemSpider ID35516958

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(3S,5aR,10bS,11aS)-10b-Hydroxy-3-{[7-(3-methyl-2-buten-1-yl)-1H-indol-3-yl]methyl}-6,10b,11,11a-tetrahydro-2H-pyrazino[1',2':1,5]pyrrolo[2,3-b]indol-1,4(3H,5aH)-dion [German] [ACD/IUPAC Name]
(3S,5aR,10bS,11aS)-10b-Hydroxy-3-{[7-(3-methyl-2-buten-1-yl)-1H-indol-3-yl]methyl}-6,10b,11,11a-tetrahydro-2H-pyrazino[1',2':1,5]pyrrolo[2,3-b]indole-1,4(3H,5aH)-dione [ACD/IUPAC Name]
(3S,5aR,10bS,11aS)-10b-Hydroxy-3-{[7-(3-méthyl-2-butén-1-yl)-1H-indol-3-yl]méthyl}-6,10b,11,11a-tétrahydro-2H-pyrazino[1',2':1,5]pyrrolo[2,3-b]indole-1,4(3H,5aH)-dione [French] [ACD/IUPAC Name]
2H-Pyrazino[1',2':1,5]pyrrolo[2,3-b]indole-1,4(3H,5aH)-dione, 6,10b,11,11a-tetrahydro-10b-hydroxy-3-[[7-(3-methyl-2-buten-1-yl)-1H-indol-3-yl]methyl]-, (3S,5aR,10bS,11aS)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 799.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 121.9±3.0 kJ/mol
Flash Point: 437.2±32.9 °C
Index of Refraction: 1.728
Molar Refractivity: 129.6±0.4 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.52
ACD/LogD (pH 5.5): 2.12
ACD/BCF (pH 5.5): 24.24
ACD/KOC (pH 5.5): 340.86
ACD/LogD (pH 7.4): 2.12
ACD/BCF (pH 7.4): 24.24
ACD/KOC (pH 7.4): 340.94
Polar Surface Area: 97 Å2
Polarizability: 51.4±0.5 10-24cm3
Surface Tension: 74.8±5.0 dyne/cm
Molar Volume: 325.4±5.0 cm3

Click to predict properties on the Chemicalize site


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