methyl 3-acetamido-1-[2-(4-methoxyphenyl)ethyl]-5-{[(2-methylphenyl)methyl]amino}-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 339999
• Molecular Formular: C28H30N4O4
• Molecular Mass: 486.5622
• Monoisotopic Mass: 486.22670546
• SMILES: c1(n(c2c(c1NC(=O)C)cc(NCc1c(C)cccc1)cn2)CCc1ccc(cc1)OC)C(=O)OC
• Canonical SMILES: COC(=O)c1c(NC(=O)C)c2c(n1CCc1ccc(cc1)OC)ncc(c2)NCc1ccccc1C
• InChI: InChI=1S/C28H30N4O4/c1-18-7-5-6-8-21(18)16-29-22-15-24-25(31-19(2)33)26(28(34)36-4)32(27(24)30-17-22)14-13-20-9-11-23(35-3)12-10-20/h5-12,15,17,29H,13-14,16H2,1-4H3,(H,31,33)
• InChIKey: MJFLTZUSVOIEQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-acetamido-1-[2-(4-methoxyphenyl)ethyl]-5-{[(2-methylphenyl)methyl]amino}-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 3-acetamido-1-[2-(4-methoxyphenyl)ethyl]-5-{[(2-methylphenyl)methyl]amino}pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 3-(acetylamino)-1-[2-(4-methoxyphenyl)ethyl]-5-[(2-methylbenzyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.46703
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.814401
• LogD (pH = 7.4): 4.822655
• Log P: 4.822798
• Molar Refractivity: 142.2811 cm^3
• Polarizability: 53.25682 Å^3
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 5.49
• LOG S: -7.62
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 8