methyl 1-(2-methoxyethyl)-5-{[4-(4-methoxyphenyl)butan-2-yl]amino}-3-(3-phenylpropanamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 490332
• Molecular Formular: C32H38N4O5
• Molecular Mass: 558.66792
• Monoisotopic Mass: 558.28422034
• SMILES: c1(c(c2c(n1CCOC)ncc(c2)NC(CCc1ccc(cc1)OC)C)NC(=O)CCc1ccccc1)C(=O)OC
• Canonical SMILES: COCCn1c(C(=O)OC)c(c2c1ncc(c2)NC(CCc1ccc(cc1)OC)C)NC(=O)CCc1ccccc1
• InChI: InChI=1S/C32H38N4O5/c1-22(10-11-24-12-15-26(40-3)16-13-24)34-25-20-27-29(35-28(37)17-14-23-8-6-5-7-9-23)30(32(38)41-4)36(18-19-39-2)31(27)33-21-25/h5-9,12-13,15-16,20-22,34H,10-11,14,17-19H2,1-4H3,(H,35,37)
• InChIKey: UJGHFBQUOALNIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(2-methoxyethyl)-5-{[4-(4-methoxyphenyl)butan-2-yl]amino}-3-(3-phenylpropanamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 1-(2-methoxyethyl)-5-{[4-(4-methoxyphenyl)butan-2-yl]amino}-3-(3-phenylpropanamido)pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 1-(2-methoxyethyl)-5-{[3-(4-methoxyphenyl)-1-methylpropyl]amino}-3-[(3-phenylpropanoyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.374095
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 5.6677804
• LogD (pH = 7.4): 5.677806
• Log P: 5.67798
• Molar Refractivity: 162.0135 cm^3
• Polarizability: 61.396355 Å^3
• Polar Surface Area: 103.71 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 6.17
• LOG S: -8.71
• Polar Surface Area: 103.71 Å^2
• Rotatable Bonds: 12