methyl 3-benzamido-5-{[(4-acetamidophenyl)methyl]amino}-1-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 531402
• Molecular Formular: C30H31N5O5
• Molecular Mass: 541.59764
• Monoisotopic Mass: 541.23251912
• SMILES: c1(c(c2c(n1CC1OCCC1)ncc(c2)NCc1ccc(NC(=O)C)cc1)NC(=O)c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC2CCCO2)c2c(c1NC(=O)c1ccccc1)cc(cn2)NCc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C30H31N5O5/c1-19(36)33-22-12-10-20(11-13-22)16-31-23-15-25-26(34-29(37)21-7-4-3-5-8-21)27(30(38)39-2)35(28(25)32-17-23)18-24-9-6-14-40-24/h3-5,7-8,10-13,15,17,24,31H,6,9,14,16,18H2,1-2H3,(H,33,36)(H,34,37)
• InChIKey: VZCAEXPFVBOLDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-benzamido-5-{[(4-acetamidophenyl)methyl]amino}-1-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 3-benzamido-5-{[(4-acetamidophenyl)methyl]amino}-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 5-{[4-(acetylamino)benzyl]amino}-3-(benzoylamino)-1-(tetrahydro-2-furanylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.896568
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 3.9564157
• LogD (pH = 7.4): 3.9642854
• Log P: 3.964387
• Molar Refractivity: 155.1973 cm^3
• Polarizability: 57.56405 Å^3
• Polar Surface Area: 123.58 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: 3.78
• LOG S: -8.21
• Polar Surface Area: 123.58 Å^2
• Rotatable Bonds: 9