N-(1H-indol-5-yl)-1-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase ID: 226316
• Molecular Formular: C19H15N3O2
• Molecular Mass: 317.3413
• Monoisotopic Mass: 317.11642674
• SMILES: c1(cc(=O)n(c2c1cccc2)C)C(=O)Nc1cc2c([nH]cc2)cc1
• Canonical SMILES: O=C(c1cc(=O)n(c2c1cccc2)C)Nc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C19H15N3O2/c1-22-17-5-3-2-4-14(17)15(11-18(22)23)19(24)21-13-6-7-16-12(10-13)8-9-20-16/h2-11,20H,1H3,(H,21,24)
• InChIKey: HXOCNINWEILXCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-indol-5-yl)-1-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC Traditional name: N-(1H-indol-5-yl)-1-methyl-2-oxoquinoline-4-carboxamide

Database IDs

• PubChem SID: 164282226
• PubChem CID: 71692265

CALCULATED PROPERTIES

• Acid pKa: 13.606126
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.4853594
• LogD (pH = 7.4): 2.4853592
• Log P: 2.4853594
• Molar Refractivity: 93.7581 cm^3
• Polarizability: 35.83163 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