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

• ChemBase ID: 346806
• Molecular Formular: C21H24N4O5
• Molecular Mass: 412.43906
• Monoisotopic Mass: 412.17466989
• SMILES: c1(c(c2c(n1CC)ncc(c2)NCc1cc(c(cc1)OC)O)NC(=O)C)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC)c2c(c1NC(=O)C)cc(cn2)NCc1ccc(c(c1)O)OC
• InChI: InChI=1S/C21H24N4O5/c1-5-25-19(21(28)30-4)18(24-12(2)26)15-9-14(11-23-20(15)25)22-10-13-6-7-17(29-3)16(27)8-13/h6-9,11,22,27H,5,10H2,1-4H3,(H,24,26)
• InChIKey: YHVXATSQFJXNNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.840989
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.3409436
• LogD (pH = 7.4): 2.3478177
• Log P: 2.3494847
• Molar Refractivity: 114.6018 cm^3
• Polarizability: 42.61421 Å^3
• Polar Surface Area: 114.71 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: 2.74
• LOG S: -5.48
• Polar Surface Area: 114.71 Å^2
• Rotatable Bonds: 5