methyl 5-{[(2E)-3-(furan-2-yl)prop-2-en-1-yl]amino}-3-(4-methoxybenzamido)-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 865125
• Molecular Formular: C25H24N4O5
• Molecular Mass: 460.48186
• Monoisotopic Mass: 460.17466989
• SMILES: c1(c(c2c(n1C)ncc(c2)NC/C=C/c1occc1)NC(=O)c1ccc(cc1)OC)C(=O)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)Nc1c2cc(NC/C=C/c3ccco3)cnc2n(c1C(=O)OC)C
• InChI: InChI=1S/C25H24N4O5/c1-29-22(25(31)33-3)21(28-24(30)16-8-10-18(32-2)11-9-16)20-14-17(15-27-23(20)29)26-12-4-6-19-7-5-13-34-19/h4-11,13-15,26H,12H2,1-3H3,(H,28,30)/b6-4+
• InChIKey: CKBQWJMOUHOEPR-GQCTYLIASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-{[(2E)-3-(furan-2-yl)prop-2-en-1-yl]amino}-3-(4-methoxybenzamido)-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-{[(2E)-3-(furan-2-yl)prop-2-en-1-yl]amino}-3-(4-methoxybenzamido)-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 5-{[(2E)-3-(2-furyl)-2-propen-1-yl]amino}-3-[(4-methoxybenzoyl)amino]-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.780809
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.810634
• LogD (pH = 7.4): 3.8204517
• Log P: 3.8205786
• Molar Refractivity: 131.2523 cm^3
• Polarizability: 48.262463 Å^3
• Polar Surface Area: 107.62 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 4.7
• LOG S: -7.09
• Polar Surface Area: 107.62 Å^2
• Rotatable Bonds: 7