ChemSpider 2D Image | Methyl 5-{[(6-chloro-1,3-benzodioxol-5-yl)methyl]amino}-1-isobutyl-3-[(phenylacetyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate | C29H29ClN4O5

Methyl 5-{[(6-chloro-1,3-benzodioxol-5-yl)methyl]amino}-1-isobutyl-3-[(phenylacetyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

  • Molecular FormulaC29H29ClN4O5
  • Average mass549.017 Da
  • Monoisotopic mass548.182678 Da
  • ChemSpider ID22172167

More details:

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

1H-Pyrrolo[2,3-b]pyridine-2-carboxylic acid, 5-[[(6-chloro-1,3-benzodioxol-5-yl)methyl]amino]-1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]-, methyl ester [ACD/Index Name]
5-{[(6-Chloro-1,3-benzodioxol-5-yl)méthyl]amino}-1-isobutyl-3-[(2-phénylacétyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 5-{[(6-chloro-1,3-benzodioxol-5-yl)methyl]amino}-1-isobutyl-3-[(phenylacetyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate [ACD/IUPAC Name]
Methyl-5-{[(6-chlor-1,3-benzodioxol-5-yl)methyl]amino}-1-isobutyl-3-[(phenylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-2-carboxylat [German] [ACD/IUPAC 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: 773.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 112.6±3.0 kJ/mol
Flash Point: 421.8±32.9 °C
Index of Refraction: 1.650
Molar Refractivity: 146.5±0.5 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 6.01
ACD/LogD (pH 5.5): 5.43
ACD/BCF (pH 5.5): 7610.38
ACD/KOC (pH 5.5): 20175.39
ACD/LogD (pH 7.4): 5.48
ACD/BCF (pH 7.4): 8585.27
ACD/KOC (pH 7.4): 22759.84
Polar Surface Area: 104 Å2
Polarizability: 58.1±0.5 10-24cm3
Surface Tension: 50.0±7.0 dyne/cm
Molar Volume: 401.8±7.0 cm3

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