methyl 1-(2-methoxyethyl)-5-[(3-phenylbutyl)amino]-3-(3-phenylpropanamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 383181
• Molecular Formular: C31H36N4O4
• Molecular Mass: 528.64194
• Monoisotopic Mass: 528.27365565
• SMILES: c1(c(c2c(n1CCOC)ncc(c2)NCCC(c1ccccc1)C)NC(=O)CCc1ccccc1)C(=O)OC
• Canonical SMILES: COCCn1c(C(=O)OC)c(c2c1ncc(c2)NCCC(c1ccccc1)C)NC(=O)CCc1ccccc1
• InChI: InChI=1S/C31H36N4O4/c1-22(24-12-8-5-9-13-24)16-17-32-25-20-26-28(34-27(36)15-14-23-10-6-4-7-11-23)29(31(37)39-3)35(18-19-38-2)30(26)33-21-25/h4-13,20-22,32H,14-19H2,1-3H3,(H,34,36)
• InChIKey: KMMREJYEESNQOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(2-methoxyethyl)-5-[(3-phenylbutyl)amino]-3-(3-phenylpropanamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 1-(2-methoxyethyl)-5-[(3-phenylbutyl)amino]-3-(3-phenylpropanamido)pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 1-(2-methoxyethyl)-5-[(3-phenylbutyl)amino]-3-[(3-phenylpropanoyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.374108
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 5.6942163
• LogD (pH = 7.4): 5.7058992
• Log P: 5.706095
• Molar Refractivity: 155.6801 cm^3
• Polarizability: 58.880352 Å^3
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 6.34
• LOG S: -8.88
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 12