N-[2-(1H-indol-3-yl)ethyl]-3-(3-oxo-3,4-dihydroquinoxalin-2-yl)propanamide

• ChemBase ID: 225928
• Molecular Formular: C21H20N4O2
• Molecular Mass: 360.4091
• Monoisotopic Mass: 360.1586259
• SMILES: n1c(c(=O)[nH]c2c1cccc2)CCC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(CCc1nc2ccccc2[nH]c1=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H20N4O2/c26-20(22-12-11-14-13-23-16-6-2-1-5-15(14)16)10-9-19-21(27)25-18-8-4-3-7-17(18)24-19/h1-8,13,23H,9-12H2,(H,22,26)(H,25,27)
• InChIKey: MXRBFTOTSCAGRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-indol-3-yl)ethyl]-3-(3-oxo-3,4-dihydroquinoxalin-2-yl)propanamide
• IUPAC Traditional name: N-[2-(1H-indol-3-yl)ethyl]-3-(3-oxo-4H-quinoxalin-2-yl)propanamide

Database IDs

• PubChem SID: 164281838
• PubChem CID: 8853177

CALCULATED PROPERTIES

• Acid pKa: 11.5446415
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.5824087
• LogD (pH = 7.4): 2.5824177
• Log P: 2.5824478
• Molar Refractivity: 107.0209 cm^3
• Polarizability: 40.401737 Å^3
• Polar Surface Area: 86.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds