ChemSpider 2D Image | (3R,5aR,11aS)-3-Benzyl-10b-(3-{[(5R)-5-isobutyl-3,6-dioxo-2-piperazinyl]methyl}-1H-indol-7-yl)-6,10b,11,11a-tetrahydro-2H-pyrazino[1',2':1,5]pyrrolo[2,3-b]indole-1,4(3H,5aH)-dione | C37H38N6O4

(3R,5aR,11aS)-3-Benzyl-10b-(3-{[(5R)-5-isobutyl-3,6-dioxo-2-piperazinyl]methyl}-1H-indol-7-yl)-6,10b,11,11a-tetrahydro-2H-pyrazino[1',2':1,5]pyrrolo[2,3-b]indole-1,4(3H,5aH)-dione

  • Molecular FormulaC37H38N6O4
  • Average mass630.735 Da
  • Monoisotopic mass630.295471 Da
  • ChemSpider ID34554817

  • defined stereocentres - 4 of 6 defined stereocentres

More details:

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

(3R,5aR,11aS)-3-Benzyl-10b-(3-{[(5R)-5-isobutyl-3,6-dioxo-2-piperazinyl]methyl}-1H-indol-7-yl)-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]
(3R,5aR,11aS)-3-Benzyl-10b-(3-{[(5R)-5-isobutyl-3,6-dioxo-2-piperazinyl]methyl}-1H-indol-7-yl)-6,10b,11,11a-tetrahydro-2H-pyrazino[1',2':1,5]pyrrolo[2,3-b]indole-1,4(3H,5aH)-dione [ACD/IUPAC Name]
(3R,5aR,11aS)-3-Benzyl-10b-(3-{[(5R)-5-isobutyl-3,6-dioxo-2-pipérazinyl]méthyl}-1H-indol-7-yl)-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-[3-[[(5R)-5-(2-methylpropyl)-3,6-dioxo-2-piperazinyl]methyl]-1H-indol-7-yl]-3-(phenylmethyl)-, (3R,5aR,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: 1007.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 147.4±3.0 kJ/mol
Flash Point: 563.4±34.3 °C
Index of Refraction: 1.719
Molar Refractivity: 177.0±0.4 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: 1.01
ACD/LogD (pH 5.5): 1.83
ACD/BCF (pH 5.5): 14.59
ACD/KOC (pH 5.5): 236.79
ACD/LogD (pH 7.4): 1.84
ACD/BCF (pH 7.4): 14.61
ACD/KOC (pH 7.4): 237.13
Polar Surface Area: 135 Å2
Polarizability: 70.2±0.5 10-24cm3
Surface Tension: 75.2±5.0 dyne/cm
Molar Volume: 448.7±5.0 cm3

Click to predict properties on the Chemicalize site


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