N-(1H-indol-4-yl)-2-[(4-methoxyphenyl)methyl]-1-oxo-1,2-dihydroisoquinoline-4-carboxamide

• ChemBase ID: 225282
• Molecular Formular: C26H21N3O3
• Molecular Mass: 423.46324
• Monoisotopic Mass: 423.15829155
• SMILES: c1(cn(c(=O)c2c1cccc2)Cc1ccc(cc1)OC)C(=O)Nc1c2c([nH]cc2)ccc1
• Canonical SMILES: COc1ccc(cc1)Cn1cc(C(=O)Nc2cccc3c2cc[nH]3)c2c(c1=O)cccc2
• InChI: InChI=1S/C26H21N3O3/c1-32-18-11-9-17(10-12-18)15-29-16-22(19-5-2-3-6-20(19)26(29)31)25(30)28-24-8-4-7-23-21(24)13-14-27-23/h2-14,16,27H,15H2,1H3,(H,28,30)
• InChIKey: WZFNLDIRQXHVCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-indol-4-yl)-2-[(4-methoxyphenyl)methyl]-1-oxo-1,2-dihydroisoquinoline-4-carboxamide
• IUPAC Traditional name: N-(1H-indol-4-yl)-2-[(4-methoxyphenyl)methyl]-1-oxoisoquinoline-4-carboxamide

Database IDs

• PubChem SID: 164281192
• PubChem CID: 56763496

CALCULATED PROPERTIES

• Acid pKa: 12.909435
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.138859
• LogD (pH = 7.4): 4.1388574
• Log P: 4.138859
• Molar Refractivity: 124.7713 cm^3
• Polarizability: 47.739883 Å^3
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds