ChemSpider 2D Image | 1-(2-Azabicyclo[2.2.2]oct-2-yl)-2-{2-(3,5-dimethylphenyl)-3-[(2S)-1-{[2-(4-pyridinyl)ethyl]amino}-2-propanyl]-1H-indol-5-yl}-2-methyl-1-propanone | C37H46N4O

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

  • Molecular FormulaC37H46N4O
  • Average mass562.787 Da
  • Monoisotopic mass562.367188 Da
  • ChemSpider ID8406891
  • 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-(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-(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-(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-(pyridin-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-(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-pyridin-4-yl-ethylamino)-ethyl]-1H-indol-5-yl}-2-methyl-propan-1-one
1-(3-azabicyclo[2.2.2]octan-3-yl)-2-[2-(3,5-dimethylphenyl)-3-[(2S)-1-(2-pyridin-4-ylethylamino)propan-2-yl]-1H-indol-5-yl]-2-methylpropan-1-one
analogue 24 [PMID: 11551758]
analogue 24 [PMID: 11551758]|IN 3
CHEMBL314260
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 767.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 111.7±3.0 kJ/mol
Flash Point: 417.7±32.9 °C
Index of Refraction: 1.613
Molar Refractivity: 172.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 7.20
ACD/LogD (pH 5.5): 3.61
ACD/BCF (pH 5.5): 51.98
ACD/KOC (pH 5.5): 67.22
ACD/LogD (pH 7.4): 4.77
ACD/BCF (pH 7.4): 749.53
ACD/KOC (pH 7.4): 969.23
Polar Surface Area: 61 Å2
Polarizability: 68.4±0.5 10-24cm3
Surface Tension: 49.9±3.0 dyne/cm
Molar Volume: 495.9±3.0 cm3

Click to predict properties on the Chemicalize site






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