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

• ChemBase ID: 226043
• Molecular Formular: C22H22N4O2
• Molecular Mass: 374.43568
• Monoisotopic Mass: 374.17427596
• SMILES: n1(c(=O)c(nc2c1cccc2)CCC(=O)NCCc1c[nH]c2c1cccc2)C
• Canonical SMILES: O=C(CCc1nc2ccccc2n(c1=O)C)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H22N4O2/c1-26-20-9-5-4-8-18(20)25-19(22(26)28)10-11-21(27)23-13-12-15-14-24-17-7-3-2-6-16(15)17/h2-9,14,24H,10-13H2,1H3,(H,23,27)
• InChIKey: VFEHIXZBBQCRBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281953
• PubChem CID: 71692027

CALCULATED PROPERTIES

• Acid pKa: 15.504353
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.446475
• LogD (pH = 7.4): 2.4465134
• Log P: 2.446514
• Molar Refractivity: 110.1368 cm^3
• Polarizability: 42.24521 Å^3
• Polar Surface Area: 77.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds