N-[2-(1H-indol-3-yl)ethyl]-1-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase ID: 226269
• Molecular Formular: C21H19N3O2
• Molecular Mass: 345.39446
• Monoisotopic Mass: 345.14772686
• SMILES: c1(cc(=O)n(c2c1cccc2)C)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=c1cc(C(=O)NCCc2c[nH]c3c2cccc3)c2c(n1C)cccc2
• InChI: InChI=1S/C21H19N3O2/c1-24-19-9-5-3-7-16(19)17(12-20(24)25)21(26)22-11-10-14-13-23-18-8-4-2-6-15(14)18/h2-9,12-13,23H,10-11H2,1H3,(H,22,26)
• InChIKey: SEWDULGEZNTWSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-indol-3-yl)ethyl]-1-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC Traditional name: N-[2-(1H-indol-3-yl)ethyl]-1-methyl-2-oxoquinoline-4-carboxamide

Database IDs

• PubChem SID: 164282179
• PubChem CID: 71692227

CALCULATED PROPERTIES

• Acid pKa: 15.384468
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.4809136
• LogD (pH = 7.4): 2.4809253
• Log P: 2.4809253
• Molar Refractivity: 101.5673 cm^3
• Polarizability: 39.53356 Å^3
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds