2-(1H-indol-3-yl)-N,N-dimethyl-2-oxoacetamide

• ChemBase ID: 110078
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: CN(C)C(=O)C(=O)c1c[nH]c2c1cccc2
• Canonical SMILES: O=C(C(=O)c1c[nH]c2c1cccc2)N(C)C
• InChI: InChI=1S/C12H12N2O2/c1-14(2)12(16)11(15)9-7-13-10-6-4-3-5-8(9)10/h3-7,13H,1-2H3
• InChIKey: FIUGYEVWNQNDDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-indol-3-yl)-N,N-dimethyl-2-oxoacetamide
• IUPAC Traditional name: 2-(1H-indol-3-yl)-N,N-dimethyl-2-oxoacetamide
• Synonyms: 3-INDOLYLGLYOXYLDIMETHYLAMIDE

Database IDs

• PubChem SID: 162106331
• PubChem CID: 34471

CALCULATED PROPERTIES

• Acid pKa: 12.307936
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.229659
• LogD (pH = 7.4): 1.2296538
• Log P: 1.229659
• Molar Refractivity: 60.9578 cm^3
• Polarizability: 24.162365 Å^3
• Polar Surface Area: 53.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05213662

MP Biomedicals Rare Chemical collection