2-hydroxy-N-[2-(1H-indol-3-yl)ethyl]quinoline-4-carboxamide

• ChemBase ID: 219338
• Molecular Formular: C20H17N3O2
• Molecular Mass: 331.36788
• Monoisotopic Mass: 331.1320768
• SMILES: c1(C(=O)NCCc2c[nH]c3c2cccc3)c2c(nc(c1)O)cccc2
• Canonical SMILES: Oc1nc2ccccc2c(c1)C(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H17N3O2/c24-19-11-16(15-6-2-4-8-18(15)23-19)20(25)21-10-9-13-12-22-17-7-3-1-5-14(13)17/h1-8,11-12,22H,9-10H2,(H,21,25)(H,23,24)
• InChIKey: JPNJEMPQCXSYAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-N-[2-(1H-indol-3-yl)ethyl]quinoline-4-carboxamide
• IUPAC Traditional name: 2-hydroxy-N-[2-(1H-indol-3-yl)ethyl]quinoline-4-carboxamide

Database IDs

• PubChem SID: 164275248
• PubChem CID: 16409245

CALCULATED PROPERTIES

• Acid pKa: 10.806362
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.6080008
• LogD (pH = 7.4): 3.607837
• Log P: 3.6080053
• Molar Refractivity: 96.7029 cm^3
• Polarizability: 38.916702 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds