methyl 5-{[(4-ethoxyphenyl)methyl]amino}-1-(2-methylpropyl)-3-(2-phenylacetamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 488719
• Molecular Formular: C30H34N4O4
• Molecular Mass: 514.61536
• Monoisotopic Mass: 514.25800559
• SMILES: c1(n(c2c(c1NC(=O)Cc1ccccc1)cc(NCc1ccc(cc1)OCC)cn2)CC(C)C)C(=O)OC
• Canonical SMILES: CCOc1ccc(cc1)CNc1cnc2c(c1)c(NC(=O)Cc1ccccc1)c(n2CC(C)C)C(=O)OC
• InChI: InChI=1S/C30H34N4O4/c1-5-38-24-13-11-22(12-14-24)17-31-23-16-25-27(33-26(35)15-21-9-7-6-8-10-21)28(30(36)37-4)34(19-20(2)3)29(25)32-18-23/h6-14,16,18,20,31H,5,15,17,19H2,1-4H3,(H,33,35)
• InChIKey: FLXBZGPYMVZOCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-{[(4-ethoxyphenyl)methyl]amino}-1-(2-methylpropyl)-3-(2-phenylacetamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-{[(4-ethoxyphenyl)methyl]amino}-1-(2-methylpropyl)-3-(2-phenylacetamido)pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 5-[(4-ethoxybenzyl)amino]-1-isobutyl-3-[(phenylacetyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.271817
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 5.7232647
• LogD (pH = 7.4): 5.73153
• Log P: 5.731693
• Molar Refractivity: 151.087 cm^3
• Polarizability: 57.094078 Å^3
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 6.47
• LOG S: -8.39
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 8