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

• ChemBase ID: 222098
• Molecular Formular: C21H19N3O
• Molecular Mass: 329.39506
• Monoisotopic Mass: 329.15281224
• SMILES: c1(C(=O)NCCc2c[nH]c3c2cccc3)c2c(nc(c1)C)cccc2
• Canonical SMILES: Cc1nc2ccccc2c(c1)C(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H19N3O/c1-14-12-18(17-7-3-5-9-20(17)24-14)21(25)22-11-10-15-13-23-19-8-4-2-6-16(15)19/h2-9,12-13,23H,10-11H2,1H3,(H,22,25)
• InChIKey: QXLGZJHZHMNCNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278008
• PubChem CID: 27645407

CALCULATED PROPERTIES

• Acid pKa: 15.057977
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.44417
• LogD (pH = 7.4): 3.4484286
• Log P: 3.4484832
• Molar Refractivity: 99.0 cm^3
• Polarizability: 40.129803 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds