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

• ChemBase ID: 217308
• Molecular Formular: C22H23N5O3
• Molecular Mass: 405.44972
• Monoisotopic Mass: 405.18008962
• SMILES: N1(C(=O)NCCC(=O)NCCc2c[nH]c3c2cccc3)c2c(NC(=O)C1)cccc2
• Canonical SMILES: O=C(NCCc1c[nH]c2c1cccc2)CCNC(=O)N1CC(=O)Nc2c1cccc2
• InChI: InChI=1S/C22H23N5O3/c28-20(23-11-9-15-13-25-17-6-2-1-5-16(15)17)10-12-24-22(30)27-14-21(29)26-18-7-3-4-8-19(18)27/h1-8,13,25H,9-12,14H2,(H,23,28)(H,24,30)(H,26,29)
• InChIKey: NMPVEWXFMQLRFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-indol-3-yl)ethyl]-3-[(3-oxo-1,2,3,4-tetrahydroquinoxaline-1-carbonyl)amino]propanamide
• IUPAC Traditional name: N-[2-(1H-indol-3-yl)ethyl]-3-(3-oxo-2,4-dihydroquinoxaline-1-carbonylamino)propanamide

Database IDs

• PubChem SID: 164273218
• PubChem CID: 8016683

CALCULATED PROPERTIES

• Acid pKa: 12.288831
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 1.1478179
• LogD (pH = 7.4): 1.1478126
• Log P: 1.147818
• Molar Refractivity: 113.8712 cm^3
• Polarizability: 43.8607 Å^3
• Polar Surface Area: 106.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds