2-(1H-indol-3-yl)-N-(2-methoxyethyl)quinoline-4-carboxamide

• ChemBase ID: 224130
• Molecular Formular: C21H19N3O2
• Molecular Mass: 345.39446
• Monoisotopic Mass: 345.14772686
• SMILES: c1(c2nc3c(c(c2)C(=O)NCCOC)cccc3)c[nH]c2c1cccc2
• Canonical SMILES: COCCNC(=O)c1cc(nc2c1cccc2)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H19N3O2/c1-26-11-10-22-21(25)16-12-20(24-19-9-5-3-6-14(16)19)17-13-23-18-8-4-2-7-15(17)18/h2-9,12-13,23H,10-11H2,1H3,(H,22,25)
• InChIKey: OIGCNUIBCNQZLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-indol-3-yl)-N-(2-methoxyethyl)quinoline-4-carboxamide
• IUPAC Traditional name: 2-(1H-indol-3-yl)-N-(2-methoxyethyl)quinoline-4-carboxamide

Database IDs

• PubChem SID: 164280040
• PubChem CID: 51052116

CALCULATED PROPERTIES

• Acid pKa: 14.702929
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2900004
• LogD (pH = 7.4): 3.290078
• Log P: 3.290079
• Molar Refractivity: 100.8486 cm^3
• Polarizability: 42.28294 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds