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

• ChemBase ID: 222143
• Molecular Formular: C25H20N4O
• Molecular Mass: 392.4525
• Monoisotopic Mass: 392.16371128
• SMILES: c1(cc(nc2c1cccc2)c1ncccc1)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(c1cc(nc2c1cccc2)c1ccccn1)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C25H20N4O/c30-25(27-14-12-17-16-28-21-9-3-1-7-18(17)21)20-15-24(23-11-5-6-13-26-23)29-22-10-4-2-8-19(20)22/h1-11,13,15-16,28H,12,14H2,(H,27,30)
• InChIKey: PQJUQBZABSMIKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278053
• PubChem CID: 26710958

CALCULATED PROPERTIES

• Acid pKa: 15.114745
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.5171585
• LogD (pH = 7.4): 4.5183516
• Log P: 4.518367
• Molar Refractivity: 116.6438 cm^3
• Polarizability: 48.50408 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds