2-(3-acetyl-1H-indol-1-yl)propanoic acid

• ChemBase ID: 312126
• Molecular Formular: C13H13NO3
• Molecular Mass: 231.24722
• Monoisotopic Mass: 231.08954328
• SMILES: n1(cc(c2c1cccc2)C(=O)C)C(C(=O)O)C
• Canonical SMILES: CC(n1cc(c2c1cccc2)C(=O)C)C(=O)O
• InChI: InChI=1S/C13H13NO3/c1-8(13(16)17)14-7-11(9(2)15)10-5-3-4-6-12(10)14/h3-8H,1-2H3,(H,16,17)
• InChIKey: UTUHECCDUKQQNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-acetyl-1H-indol-1-yl)propanoic acid
• IUPAC Traditional name: 2-(3-acetylindol-1-yl)propanoic acid
• Synonyms: 2-(3-acetyl-1H-indol-1-yl)propanoic acid

Database IDs

• CAS Number: 869947-43-3
• MDL Number: MFCD07394059

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.523226
• LogD (pH = 7.4): -1.1741284
• Log P: 1.9000789
• Molar Refractivity: 63.0225 cm^3
• Polarizability: 25.302937 Å^3
• Polar Surface Area: 59.3 Å^2