2-(3-formyl-1H-indol-1-yl)-N-phenylacetamide

• ChemBase ID: 120703
• Molecular Formular: C17H14N2O2
• Molecular Mass: 278.30526
• Monoisotopic Mass: 278.1055277
• SMILES: n1(cc(c2c1cccc2)C=O)CC(=O)Nc1ccccc1
• Canonical SMILES: O=Cc1cn(c2c1cccc2)CC(=O)Nc1ccccc1
• InChI: InChI=1S/C17H14N2O2/c20-12-13-10-19(16-9-5-4-8-15(13)16)11-17(21)18-14-6-2-1-3-7-14/h1-10,12H,11H2,(H,18,21)
• InChIKey: CVNRWJPNNAPGIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-formyl-1H-indol-1-yl)-N-phenylacetamide
• IUPAC Traditional name: 2-(3-formylindol-1-yl)-N-phenylacetamide
• Synonyms: 2-(3-formyl-1H-indol-1-yl)-N-phenylacetamide

Database IDs

• PubChem SID: 162215056
• PubChem CID: 801532

CALCULATED PROPERTIES

• Acid pKa: 13.339912
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9204714
• LogD (pH = 7.4): 2.920471
• Log P: 2.9204714
• Molar Refractivity: 82.9871 cm^3
• Polarizability: 31.926895 Å^3
• Polar Surface Area: 51.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true