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

• ChemBase ID: 226530
• Molecular Formular: C21H19N3O2
• Molecular Mass: 345.39446
• Monoisotopic Mass: 345.14772686
• SMILES: c1(cc(=O)n(c2c1cccc2)C)C(=O)NCCn1ccc2c1cccc2
• Canonical SMILES: O=C(c1cc(=O)n(c2c1cccc2)C)NCCn1ccc2c1cccc2
• InChI: InChI=1S/C21H19N3O2/c1-23-19-9-5-3-7-16(19)17(14-20(23)25)21(26)22-11-13-24-12-10-15-6-2-4-8-18(15)24/h2-10,12,14H,11,13H2,1H3,(H,22,26)
• InChIKey: BCCANEZLHBTRKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282440
• PubChem CID: 71753694

CALCULATED PROPERTIES

• Acid pKa: 15.4244175
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4931777
• LogD (pH = 7.4): 2.493188
• Log P: 2.493188
• Molar Refractivity: 101.1854 cm^3
• Polarizability: 39.53454 Å^3
• Polar Surface Area: 54.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds