N-(1H-indol-6-yl)-2-methyl-1-oxo-1,2-dihydroisoquinoline-4-carboxamide

• ChemBase ID: 224713
• Molecular Formular: C19H15N3O2
• Molecular Mass: 317.3413
• Monoisotopic Mass: 317.11642674
• SMILES: c1(cn(c(=O)c2c1cccc2)C)C(=O)Nc1cc2[nH]ccc2cc1
• Canonical SMILES: O=C(c1cn(C)c(=O)c2c1cccc2)Nc1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C19H15N3O2/c1-22-11-16(14-4-2-3-5-15(14)19(22)24)18(23)21-13-7-6-12-8-9-20-17(12)10-13/h2-11,20H,1H3,(H,21,23)
• InChIKey: MXVDNOKJNXUALA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-indol-6-yl)-2-methyl-1-oxo-1,2-dihydroisoquinoline-4-carboxamide
• IUPAC Traditional name: N-(1H-indol-6-yl)-2-methyl-1-oxoisoquinoline-4-carboxamide

Database IDs

• PubChem SID: 164280623
• PubChem CID: 52905229

CALCULATED PROPERTIES

• Acid pKa: 13.413476
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.5720568
• LogD (pH = 7.4): 2.5720565
• Log P: 2.5720568
• Molar Refractivity: 93.6955 cm^3
• Polarizability: 35.621807 Å^3
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds