ChemSpider 2D Image | 1-(2-Azabicyclo[2.2.2]oct-2-yl)-2-{2-(3,5-dimethylphenyl)-3-[(2S)-1-{[2-(2-methyl-4-pyridinyl)ethyl]amino}-2-propanyl]-1H-indol-5-yl}-2-methyl-1-propanone | C38H48N4O

1-(2-Azabicyclo[2.2.2]oct-2-yl)-2-{2-(3,5-dimethylphenyl)-3-[(2S)-1-{[2-(2-methyl-4-pyridinyl)ethyl]amino}-2-propanyl]-1H-indol-5-yl}-2-methyl-1-propanone

  • Molecular FormulaC38H48N4O
  • Average mass576.814 Da
  • Monoisotopic mass576.382813 Da
  • ChemSpider ID23197299

  • defined stereocentres - 1 of 3 defined stereocentres

More details:

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

1-(2-Azabicyclo[2.2.2]oct-2-yl)-2-{2-(3,5-dimethylphenyl)-3-[(2S)-1-{[2-(2-methyl-4-pyridinyl)ethyl]amino}-2-propanyl]-1H-indol-5-yl}-2-methyl-1-propanon [German] [ACD/IUPAC Name]
1-(2-Azabicyclo[2.2.2]oct-2-yl)-2-{2-(3,5-dimethylphenyl)-3-[(2S)-1-{[2-(2-methyl-4-pyridinyl)ethyl]amino}-2-propanyl]-1H-indol-5-yl}-2-methyl-1-propanone [ACD/IUPAC Name]
1-(2-Azabicyclo[2.2.2]oct-2-yl)-2-{2-(3,5-diméthylphényl)-3-[(2S)-1-{[2-(2-méthyl-4-pyridinyl)éthyl]amino}-2-propanyl]-1H-indol-5-yl}-2-méthyl-1-propanone [French] [ACD/IUPAC Name]
1-(2-azabicyclo[2.2.2]oct-2-yl)-2-{2-(3,5-dimethylphenyl)-3-[(2S)-1-{[2-(2-methylpyridin-4-yl)ethyl]amino}propan-2-yl]-1H-indol-5-yl}-2-methylpropan-1-one
1-Propanone, 1-(2-azabicyclo[2.2.2]oct-2-yl)-2-[2-(3,5-dimethylphenyl)-3-[(1S)-1-methyl-2-[[2-(2-methyl-4-pyridinyl)ethyl]amino]ethyl]-1H-indol-5-yl]-2-methyl- [ACD/Index Name]
1-(2-Aza-bicyclo[2.2.2]oct-2-yl)-2-(2-(3,5-dimethyl-phenyl)-3-{(S)-1-methyl-2-[2-(2-methyl-pyridin-4-yl)-ethylamino]-ethyl}-1H-indol-5-yl)-2-methyl-propan-1-one
CHEMBL114438

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

Density: 1.1±0.1 g/cm3
Boiling Point: 769.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 112.0±3.0 kJ/mol
Flash Point: 418.9±32.9 °C
Index of Refraction: 1.609
Molar Refractivity: 177.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 7.66
ACD/LogD (pH 5.5): 3.51
ACD/BCF (pH 5.5): 36.63
ACD/KOC (pH 5.5): 41.92
ACD/LogD (pH 7.4): 4.99
ACD/BCF (pH 7.4): 1082.64
ACD/KOC (pH 7.4): 1238.80
Polar Surface Area: 61 Å2
Polarizability: 70.3±0.5 10-24cm3
Surface Tension: 49.2±3.0 dyne/cm
Molar Volume: 512.2±3.0 cm3

Click to predict properties on the Chemicalize site


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