4-(2-oxo-2,3-dihydro-1H-indol-5-yl)butanoic acid

• ChemBase ID: 270949
• Molecular Formular: C12H13NO3
• Molecular Mass: 219.23652
• Monoisotopic Mass: 219.08954328
• SMILES: N1C(=O)Cc2c1ccc(c2)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCc1ccc2c(c1)CC(=O)N2
• InChI: InChI=1S/C12H13NO3/c14-11-7-9-6-8(2-1-3-12(15)16)4-5-10(9)13-11/h4-6H,1-3,7H2,(H,13,14)(H,15,16)
• InChIKey: AKRKNRCNQNYUSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-oxo-2,3-dihydro-1H-indol-5-yl)butanoic acid
• IUPAC Traditional name: 4-(2-oxo-1,3-dihydroindol-5-yl)butanoic acid
• Synonyms: 4-(2-oxo-2,3-dihydro-1H-indol-5-yl)butanoic acid

Database IDs

• MDL Number: MFCD11168389
• PubChem SID: 164326859
• PubChem CID: 28744234

CALCULATED PROPERTIES

• Acid pKa: 4.2167077
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.29604965
• LogD (pH = 7.4): -1.4230838
• Log P: 1.5989358
• Molar Refractivity: 60.0945 cm^3
• Polarizability: 22.374662 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 182°C
• Hydrophobicity(logP): 0.847

Product Information

• Purity: 95%