ChemSpider 2D Image | (3S,5aR,10bS,11aS)-10b-Hydroxy-3-(1H-indol-3-ylmethyl)-6,10b,11,11a-tetrahydro-2H-pyrazino[1',2':1,5]pyrrolo[2,3-b]indole-1,4(3H,5aH)-dione | C22H20N4O3

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

  • Molecular FormulaC22H20N4O3
  • Average mass388.419 Da
  • Monoisotopic mass388.153534 Da
  • ChemSpider ID35516959

  • 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-(1H-indol-3-ylmethyl)-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-(1H-indol-3-ylmethyl)-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-(1H-indol-3-ylméthyl)-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-(1H-indol-3-ylmethyl)-, (3S,5aR,10bS,11aS)- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 794.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 121.2±3.0 kJ/mol
Flash Point: 434.5±32.9 °C
Index of Refraction: 1.790
Molar Refractivity: 106.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.57
ACD/LogD (pH 5.5): 0.32
ACD/BCF (pH 5.5): 1.03
ACD/KOC (pH 5.5): 35.55
ACD/LogD (pH 7.4): 0.32
ACD/BCF (pH 7.4): 1.03
ACD/KOC (pH 7.4): 35.56
Polar Surface Area: 97 Å2
Polarizability: 42.3±0.5 10-24cm3
Surface Tension: 89.0±5.0 dyne/cm
Molar Volume: 252.1±5.0 cm3

Click to predict properties on the Chemicalize site


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