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

• ChemBase ID: 225508
• Molecular Formular: C22H21N3O2
• Molecular Mass: 359.42104
• Monoisotopic Mass: 359.16337693
• SMILES: c1(cn(c(=O)c2c1cccc2)C(C)C)C(=O)Nc1c2ccn(c2ccc1)C
• Canonical SMILES: O=C(c1cn(C(C)C)c(=O)c2c1cccc2)Nc1cccc2c1ccn2C
• InChI: InChI=1S/C22H21N3O2/c1-14(2)25-13-18(15-7-4-5-8-16(15)22(25)27)21(26)23-19-9-6-10-20-17(19)11-12-24(20)3/h4-14H,1-3H3,(H,23,26)
• InChIKey: JVEBEVAKGJHHFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281418
• PubChem CID: 56763699

CALCULATED PROPERTIES

• Acid pKa: 12.906144
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5691159
• LogD (pH = 7.4): 3.5691147
• Log P: 3.5691159
• Molar Refractivity: 107.7596 cm^3
• Polarizability: 41.076435 Å^3
• Polar Surface Area: 54.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds