methyl 5-{[(2,3-dimethoxyphenyl)methyl]amino}-1-methyl-3-(3-phenylpropanamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 431891
• Molecular Formular: C28H30N4O5
• Molecular Mass: 502.5616
• Monoisotopic Mass: 502.22162008
• SMILES: c1(c(c2c(n1C)ncc(c2)NCc1c(c(OC)ccc1)OC)NC(=O)CCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(C)c2c(c1NC(=O)CCc1ccccc1)cc(cn2)NCc1cccc(c1OC)OC
• InChI: InChI=1S/C28H30N4O5/c1-32-25(28(34)37-4)24(31-23(33)14-13-18-9-6-5-7-10-18)21-15-20(17-30-27(21)32)29-16-19-11-8-12-22(35-2)26(19)36-3/h5-12,15,17,29H,13-14,16H2,1-4H3,(H,31,33)
• InChIKey: CTRUHBHYMSQILB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.379017
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 4.408676
• LogD (pH = 7.4): 4.4173236
• Log P: 4.417479
• Molar Refractivity: 143.6584 cm^3
• Polarizability: 54.09251 Å^3
• Polar Surface Area: 103.71 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 4.78
• LOG S: -7.53
• Polar Surface Area: 103.71 Å^2
• Rotatable Bonds: 8