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

• ChemBase ID: 34746
• Molecular Formular: C12H13NO3
• Molecular Mass: 219.23652
• Monoisotopic Mass: 219.08954328
• SMILES: C1(=O)Nc2c(C1CCCC(=O)O)cccc2
• Canonical SMILES: OC(=O)CCCC1C(=O)Nc2c1cccc2
• InChI: InChI=1S/C12H13NO3/c14-11(15)7-3-5-9-8-4-1-2-6-10(8)13-12(9)16/h1-2,4,6,9H,3,5,7H2,(H,13,16)(H,14,15)
• InChIKey: CDVWMZQPMYOBJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-oxo-2,3-dihydro-1H-indol-3-yl)butanoic acid
• IUPAC Traditional name: 4-(2-oxo-1,3-dihydroindol-3-yl)butanoic acid
• Synonyms: 4-(2-oxoindolin-3-yl)butanoic acid; 4-(2-Oxo-2,3-dihydro-1H-indol-3-yl)butanoic acid; 3-(3-Carboxyprop-1-yl)-2-oxindole; 3-(3-Carboxyprop-1-yl)indolin-2-one; 4-(2,3-Dihydro-2-oxo-1H-indol-3-yl)butanoic acid

Database IDs

• CAS Number: 2971-18-8
• MDL Number: MFCD06411619
• PubChem SID: 160998053
• PubChem CID: 2764088

CALCULATED PROPERTIES

• Acid pKa: 4.243919
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.3512889
• LogD (pH = 7.4): -1.374598
• Log P: 1.6285007
• Molar Refractivity: 59.6278 cm^3
• Polarizability: 22.376856 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171 °C; 169-171°C

Safety Information

• Storage Warning: Harmful/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 95%
• Classification: Derivatives & analogs of Natural Compounds