2-(3-formyl-2-methyl-1H-indol-1-yl)acetamide

• ChemBase ID: 16074
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: n1(c(c(c2c1cccc2)C=O)C)CC(=O)N
• Canonical SMILES: O=Cc1c(C)n(c2c1cccc2)CC(=O)N
• InChI: InChI=1S/C12H12N2O2/c1-8-10(7-15)9-4-2-3-5-11(9)14(8)6-12(13)16/h2-5,7H,6H2,1H3,(H2,13,16)
• InChIKey: YPMNUMFCLRBFHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-formyl-2-methyl-1H-indol-1-yl)acetamide
• IUPAC Traditional name: 2-(3-formyl-2-methylindol-1-yl)acetamide
• Synonyms: 2-(3-formyl-2-methyl-1H-indol-1-yl)acetamide; 2-(3-Formyl-2-methyl-indol-1-yl)-acetamide

Database IDs

• CAS Number: 61922-00-7
• MDL Number: MFCD02197474
• PubChem SID: 160979381
• PubChem CID: 599137

CALCULATED PROPERTIES

• Acid pKa: 15.996967
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.87878823
• LogD (pH = 7.4): 0.87878823
• Log P: 0.87878823
• Molar Refractivity: 61.6817 cm^3
• Polarizability: 24.084003 Å^3
• Polar Surface Area: 65.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false