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

• ChemBase ID: 225669
• Molecular Formular: C18H13N3O2
• Molecular Mass: 303.31472
• Monoisotopic Mass: 303.10077667
• SMILES: c1(C(=O)Nc2c3c([nH]cc3)ccc2)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: O=c1[nH]c2ccccc2c(c1)C(=O)Nc1cccc2c1cc[nH]2
• InChI: InChI=1S/C18H13N3O2/c22-17-10-13(11-4-1-2-5-15(11)20-17)18(23)21-16-7-3-6-14-12(16)8-9-19-14/h1-10,19H,(H,20,22)(H,21,23)
• InChIKey: JHNDQAGNIIQDKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281579
• PubChem CID: 71753448

CALCULATED PROPERTIES

• Acid pKa: 12.808351
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 2.6212933
• LogD (pH = 7.4): 2.6212919
• Log P: 2.6212935
• Molar Refractivity: 90.6422 cm^3
• Polarizability: 33.99018 Å^3
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds