N-(1H-indol-6-yl)-3-(4-methyl-3-oxo-3,4-dihydroquinoxalin-2-yl)propanamide

• ChemBase ID: 225948
• Molecular Formular: C20H18N4O2
• Molecular Mass: 346.38252
• Monoisotopic Mass: 346.14297584
• SMILES: n1(c(=O)c(nc2c1cccc2)CCC(=O)Nc1cc2[nH]ccc2cc1)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)[nH]cc2)CCc1nc2ccccc2n(c1=O)C
• InChI: InChI=1S/C20H18N4O2/c1-24-18-5-3-2-4-15(18)23-16(20(24)26)8-9-19(25)22-14-7-6-13-10-11-21-17(13)12-14/h2-7,10-12,21H,8-9H2,1H3,(H,22,25)
• InChIKey: WBYAHRARNZSGGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-indol-6-yl)-3-(4-methyl-3-oxo-3,4-dihydroquinoxalin-2-yl)propanamide
• IUPAC Traditional name: N-(1H-indol-6-yl)-3-(4-methyl-3-oxoquinoxalin-2-yl)propanamide

Database IDs

• PubChem SID: 164281858
• PubChem CID: 71691946

CALCULATED PROPERTIES

• Acid pKa: 13.789482
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4509091
• LogD (pH = 7.4): 2.4509473
• Log P: 2.450948
• Molar Refractivity: 102.3276 cm^3
• Polarizability: 38.546383 Å^3
• Polar Surface Area: 77.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds