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

• ChemBase ID: 221946
• Molecular Formular: C25H20N4O
• Molecular Mass: 392.4525
• Monoisotopic Mass: 392.16371128
• SMILES: c1(cc(nc2c1cccc2)c1ccncc1)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(c1cc(nc2c1cccc2)c1ccncc1)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C25H20N4O/c30-25(27-14-11-18-16-28-22-7-3-1-5-19(18)22)21-15-24(17-9-12-26-13-10-17)29-23-8-4-2-6-20(21)23/h1-10,12-13,15-16,28H,11,14H2,(H,27,30)
• InChIKey: ITBGVAOKFFAONE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277856
• PubChem CID: 27645306

CALCULATED PROPERTIES

• Acid pKa: 15.213798
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.1139474
• LogD (pH = 7.4): 4.1322765
• Log P: 4.1325164
• Molar Refractivity: 117.0158 cm^3
• Polarizability: 48.496326 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