methyl 1-[2-(1H-indol-3-yl)ethyl]-3-(3-methoxypropanamido)-5-{[1-(pyridin-3-yl)propan-2-yl]amino}-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 317671
• Molecular Formular: C31H34N6O4
• Molecular Mass: 554.63946
• Monoisotopic Mass: 554.2641536
• SMILES: c1(n(c2c(c1NC(=O)CCOC)cc(NC(Cc1cnccc1)C)cn2)CCc1c[nH]c2c1cccc2)C(=O)OC
• Canonical SMILES: COCCC(=O)Nc1c2cc(cnc2n(c1C(=O)OC)CCc1c[nH]c2c1cccc2)NC(Cc1cccnc1)C
• InChI: InChI=1S/C31H34N6O4/c1-20(15-21-7-6-12-32-17-21)35-23-16-25-28(36-27(38)11-14-40-2)29(31(39)41-3)37(30(25)34-19-23)13-10-22-18-33-26-9-5-4-8-24(22)26/h4-9,12,16-20,33,35H,10-11,13-15H2,1-3H3,(H,36,38)
• InChIKey: FPRMMZGZKPCEPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-[2-(1H-indol-3-yl)ethyl]-3-(3-methoxypropanamido)-5-{[1-(pyridin-3-yl)propan-2-yl]amino}-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 1-[2-(1H-indol-3-yl)ethyl]-3-(3-methoxypropanamido)-5-{[1-(pyridin-3-yl)propan-2-yl]amino}pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 1-[2-(1H-indol-3-yl)ethyl]-3-[(3-methoxypropanoyl)amino]-5-{[1-methyl-2-(3-pyridinyl)ethyl]amino}-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.329424
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 3.8531117
• LogD (pH = 7.4): 4.1113605
• Log P: 4.1162643
• Molar Refractivity: 160.0329 cm^3
• Polarizability: 61.261177 Å^3
• Polar Surface Area: 123.16 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: 4.56
• LOG S: -7.77
• Polar Surface Area: 123.16 Å^2
• Rotatable Bonds: 11