N-(1H-indol-4-yl)-1-oxo-2-(propan-2-yl)-1,2-dihydroisoquinoline-4-carboxamide

• ChemBase ID: 225273
• Molecular Formular: C21H19N3O2
• Molecular Mass: 345.39446
• Monoisotopic Mass: 345.14772686
• SMILES: c1(cn(c(=O)c2c1cccc2)C(C)C)C(=O)Nc1c2c([nH]cc2)ccc1
• Canonical SMILES: O=C(c1cn(C(C)C)c(=O)c2c1cccc2)Nc1cccc2c1cc[nH]2
• InChI: InChI=1S/C21H19N3O2/c1-13(2)24-12-17(14-6-3-4-7-15(14)21(24)26)20(25)23-19-9-5-8-18-16(19)10-11-22-18/h3-13,22H,1-2H3,(H,23,25)
• InChIKey: VUHNNCKEHJIAKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-indol-4-yl)-1-oxo-2-(propan-2-yl)-1,2-dihydroisoquinoline-4-carboxamide
• IUPAC Traditional name: N-(1H-indol-4-yl)-2-isopropyl-1-oxoisoquinoline-4-carboxamide

Database IDs

• PubChem SID: 164281183
• PubChem CID: 56763490

CALCULATED PROPERTIES

• Acid pKa: 12.909513
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.34544
• LogD (pH = 7.4): 3.3454385
• Log P: 3.34544
• Molar Refractivity: 102.8629 cm^3
• Polarizability: 39.31403 Å^3
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds