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

• ChemBase ID: 217244
• Molecular Formular: C21H21N5O3
• Molecular Mass: 391.42314
• Monoisotopic Mass: 391.16443956
• SMILES: N1(C(=O)NCC(=O)NCCc2c[nH]c3c2cccc3)c2c(NC(=O)C1)cccc2
• Canonical SMILES: O=C(CNC(=O)N1CC(=O)Nc2c1cccc2)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H21N5O3/c27-19(22-10-9-14-11-23-16-6-2-1-5-15(14)16)12-24-21(29)26-13-20(28)25-17-7-3-4-8-18(17)26/h1-8,11,23H,9-10,12-13H2,(H,22,27)(H,24,29)(H,25,28)
• InChIKey: WLMNOQLTEBGVAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273154
• PubChem CID: 8016641

CALCULATED PROPERTIES

• Acid pKa: 12.288378
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 0.91080517
• LogD (pH = 7.4): 0.9107999
• Log P: 0.9108052
• Molar Refractivity: 109.1718 cm^3
• Polarizability: 42.020065 Å^3
• Polar Surface Area: 106.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds