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

• ChemBase ID: 424998
• Molecular Formular: C30H34N4O4
• Molecular Mass: 514.61536
• Monoisotopic Mass: 514.25800559
• SMILES: c1(c(c2c(n1CCOC)ncc(c2)NCC(c1ccccc1)C)NC(=O)CCc1ccccc1)C(=O)OC
• Canonical SMILES: COCCn1c(C(=O)OC)c(c2c1ncc(c2)NCC(c1ccccc1)C)NC(=O)CCc1ccccc1
• InChI: InChI=1S/C30H34N4O4/c1-21(23-12-8-5-9-13-23)19-31-24-18-25-27(33-26(35)15-14-22-10-6-4-7-11-22)28(30(36)38-3)34(16-17-37-2)29(25)32-20-24/h4-13,18,20-21,31H,14-17,19H2,1-3H3,(H,33,35)
• InChIKey: SALFUNKEJQLQBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.374106
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 5.328581
• LogD (pH = 7.4): 5.3392973
• Log P: 5.3394804
• Molar Refractivity: 151.0021 cm^3
• Polarizability: 57.03709 Å^3
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 5.96
• LOG S: -8.5
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 11