N-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-(3-oxo-3,4-dihydroquinoxalin-2-yl)propanamide

• ChemBase ID: 226069
• Molecular Formular: C21H19ClN4O2
• Molecular Mass: 394.85416
• Monoisotopic Mass: 394.11965355
• SMILES: n1c(c(=O)[nH]c2c1cccc2)CCC(=O)NCCc1c2c([nH]c1)ccc(c2)Cl
• Canonical SMILES: O=C(CCc1nc2ccccc2[nH]c1=O)NCCc1c[nH]c2c1cc(Cl)cc2
• InChI: InChI=1S/C21H19ClN4O2/c22-14-5-6-16-15(11-14)13(12-24-16)9-10-23-20(27)8-7-19-21(28)26-18-4-2-1-3-17(18)25-19/h1-6,11-12,24H,7-10H2,(H,23,27)(H,26,28)
• InChIKey: GPCDAVZXPFVGCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-(3-oxo-3,4-dihydroquinoxalin-2-yl)propanamide
• IUPAC Traditional name: N-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-(3-oxo-4H-quinoxalin-2-yl)propanamide

Database IDs

• PubChem SID: 164281979
• PubChem CID: 71692049

CALCULATED PROPERTIES

• Acid pKa: 11.54448
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.1864533
• LogD (pH = 7.4): 3.1864624
• Log P: 3.1864924
• Molar Refractivity: 111.8257 cm^3
• Polarizability: 42.258217 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