2-(1H-indol-3-yl)-2-oxoacetamide

• ChemBase ID: 110568
• Molecular Formular: C10H8N2O2
• Molecular Mass: 188.18272
• Monoisotopic Mass: 188.05857751
• SMILES: NC(=O)C(=O)c1c[nH]c2c1cccc2
• Canonical SMILES: NC(=O)C(=O)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C10H8N2O2/c11-10(14)9(13)7-5-12-8-4-2-1-3-6(7)8/h1-5,12H,(H2,11,14)
• InChIKey: AWMLDBKLOPNOAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-indol-3-yl)-2-oxoacetamide
• IUPAC Traditional name: 2-(1H-indol-3-yl)-2-oxoacetamide
• Synonyms: Indole-3-glyoxylamide; 3-INDOLYLGLYOXYLAMIDE; 吲哚-3-乙醛酰胺

Database IDs

• CAS Number: 29095-44-1; 5548-10-7
• EC Number: 249-429-7
• MDL Number: MFCD00047174
• PubChem SID: 162096514
• PubChem CID: 73227

CALCULATED PROPERTIES

• Acid pKa: 12.317128
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.7823068
• LogD (pH = 7.4): 0.78230196
• Log P: 0.78230685
• Molar Refractivity: 51.1644 cm^3
• Polarizability: 20.47585 Å^3
• Polar Surface Area: 75.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: light yellow

Safety Information

• German water hazard class: 3

DETAILS

MP Biomedicals - 05215560

MP Biomedicals Rare Chemical collection