2-(6-fluoro-2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid

• ChemBase ID: 144341
• Molecular Formular: C10H8FNO3
• Molecular Mass: 209.1738232
• Monoisotopic Mass: 209.04882134
• SMILES: c1cc2c(cc1F)NC(=O)C2CC(=O)O
• Canonical SMILES: OC(=O)CC1C(=O)Nc2c1ccc(c2)F
• InChI: InChI=1S/C10H8FNO3/c11-5-1-2-6-7(4-9(13)14)10(15)12-8(6)3-5/h1-3,7H,4H2,(H,12,15)(H,13,14)
• InChIKey: KKGBSHPZFPPKHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-fluoro-2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid
• IUPAC Traditional name: (6-fluoro-2-oxo-1,3-dihydroindol-3-yl)acetic acid
• Synonyms: (6-Fluoro-2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid; (6-fluoro-2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid

Database IDs

• CAS Number: 915922-16-6
• MDL Number: MFCD08691736
• PubChem SID: 162238556
• PubChem CID: 51072308

CALCULATED PROPERTIES

• Acid pKa: 3.6599429
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9554339
• LogD (pH = 7.4): -2.4391062
• Log P: 0.8820653
• Molar Refractivity: 50.6422 cm^3
• Polarizability: 18.4948 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C10H8FNO3

DETAILS

Sigma Aldrich - CBR01105

Analysis Note
may contain trace amounts of NaCl
Other Notes
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Legal Information
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