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

• ChemBase ID: 222515
• Molecular Formular: C25H20N4O
• Molecular Mass: 392.4525
• Monoisotopic Mass: 392.16371128
• SMILES: c1(cc(nc2c1cccc2)c1cnccc1)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(c1cc(nc2c1cccc2)c1cccnc1)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C25H20N4O/c30-25(27-13-11-17-16-28-22-9-3-1-7-19(17)22)21-14-24(18-6-5-12-26-15-18)29-23-10-4-2-8-20(21)23/h1-10,12,14-16,28H,11,13H2,(H,27,30)
• InChIKey: XSAACZDYCQIFPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278425
• PubChem CID: 27645295

CALCULATED PROPERTIES

• Acid pKa: 15.195621
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.109191
• LogD (pH = 7.4): 4.132213
• Log P: 4.1325164
• Molar Refractivity: 117.0158 cm^3
• Polarizability: 48.498775 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