methyl 1-benzyl-3-cyclopropaneamido-5-{[(2E)-2-methyl-3-phenylprop-2-en-1-yl]amino}-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 345282
• Molecular Formular: C30H30N4O3
• Molecular Mass: 494.5842
• Monoisotopic Mass: 494.23179084
• SMILES: c1(c(c2c(n1Cc1ccccc1)ncc(c2)NC/C(=C/c1ccccc1)/C)NC(=O)C1CC1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(Cc2ccccc2)c2c(c1NC(=O)C1CC1)cc(cn2)NC/C(=C/c1ccccc1)/C
• InChI: InChI=1S/C30H30N4O3/c1-20(15-21-9-5-3-6-10-21)17-31-24-16-25-26(33-29(35)23-13-14-23)27(30(36)37-2)34(28(25)32-18-24)19-22-11-7-4-8-12-22/h3-12,15-16,18,23,31H,13-14,17,19H2,1-2H3,(H,33,35)/b20-15+
• InChIKey: WCYGHUCZOCPTLP-HMMYKYKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-benzyl-3-cyclopropaneamido-5-{[(2E)-2-methyl-3-phenylprop-2-en-1-yl]amino}-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 1-benzyl-3-cyclopropaneamido-5-{[(2E)-2-methyl-3-phenylprop-2-en-1-yl]amino}pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 1-benzyl-3-[(cyclopropylcarbonyl)amino]-5-{[(2E)-2-methyl-3-phenyl-2-propen-1-yl]amino}-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.298046
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.8033595
• LogD (pH = 7.4): 5.811304
• Log P: 5.8114595
• Molar Refractivity: 148.0215 cm^3
• Polarizability: 55.533672 Å^3
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 6.47
• LOG S: -9.85
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 9