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

• ChemBase ID: 312113
• Molecular Formular: C14H15NO3
• Molecular Mass: 245.2738
• Monoisotopic Mass: 245.10519335
• SMILES: n1(cc(c2c1cccc2)C(=O)C)C(C(=O)O)CC
• Canonical SMILES: CCC(n1cc(c2c1cccc2)C(=O)C)C(=O)O
• InChI: InChI=1S/C14H15NO3/c1-3-12(14(17)18)15-8-11(9(2)16)10-6-4-5-7-13(10)15/h4-8,12H,3H2,1-2H3,(H,17,18)
• InChIKey: WONGCYPXRDVLEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 869949-98-4
• MDL Number: MFCD08691809

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1025524
• LogD (pH = 7.4): -0.6118348
• Log P: 2.4226012
• Molar Refractivity: 67.5465 cm^3
• Polarizability: 27.14524 Å^3
• Polar Surface Area: 59.3 Å^2