2-(5-fluoro-2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid

• ChemBase ID: 57462
• Molecular Formular: C10H8FNO3
• Molecular Mass: 209.1738232
• Monoisotopic Mass: 209.04882134
• SMILES: c1c(cc2c(c1)NC(=O)C2CC(=O)O)F
• Canonical SMILES: OC(=O)CC1C(=O)Nc2c1cc(F)cc2
• InChI: InChI=1S/C10H8FNO3/c11-5-1-2-8-6(3-5)7(4-9(13)14)10(15)12-8/h1-3,7H,4H2,(H,12,15)(H,13,14)
• InChIKey: GOJAJUSLXBXIJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-fluoro-2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid
• IUPAC Traditional name: (5-fluoro-2-oxo-1,3-dihydroindol-3-yl)acetic acid
• Synonyms: (5-fluoro-2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid; (5-Fluoro-2-oxo-2,3-dihydro-1H-indol-3-yl)-acetic acid

Database IDs

• CAS Number: 915920-32-0
• MDL Number: MFCD08691735
• PubChem SID: 162062225
• PubChem CID: 45032255

CALCULATED PROPERTIES

• Acid pKa: 3.6542873
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9608954
• LogD (pH = 7.4): -2.441251
• Log P: 0.8820653
• Molar Refractivity: 50.6422 cm^3
• Polarizability: 18.494473 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false