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

• ChemBase ID: 226333
• Molecular Formular: C20H17N3O2
• Molecular Mass: 331.36788
• Monoisotopic Mass: 331.1320768
• SMILES: c1(cc(=O)n(c2c1cccc2)C)C(=O)Nc1c2ccn(c2ccc1)C
• Canonical SMILES: O=C(c1cc(=O)n(c2c1cccc2)C)Nc1cccc2c1ccn2C
• InChI: InChI=1S/C20H17N3O2/c1-22-11-10-14-16(7-5-9-17(14)22)21-20(25)15-12-19(24)23(2)18-8-4-3-6-13(15)18/h3-12H,1-2H3,(H,21,25)
• InChIKey: ANRZDYMPZZDZSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-(1-methyl-1H-indol-4-yl)-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC Traditional name: 1-methyl-N-(1-methylindol-4-yl)-2-oxoquinoline-4-carboxamide

Database IDs

• PubChem SID: 164282243
• PubChem CID: 71692278

CALCULATED PROPERTIES

• Acid pKa: 12.942433
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7090356
• LogD (pH = 7.4): 2.7090344
• Log P: 2.7090356
• Molar Refractivity: 98.6548 cm^3
• Polarizability: 37.59679 Å^3
• Polar Surface Area: 54.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds