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

• ChemBase ID: 24991
• Molecular Formular: C11H10FNO3
• Molecular Mass: 223.2004032
• Monoisotopic Mass: 223.06447141
• SMILES: C1(=O)N(c2c(C1CC(=O)O)cc(cc2)F)C
• Canonical SMILES: CN1C(=O)C(c2c1ccc(c2)F)CC(=O)O
• InChI: InChI=1S/C11H10FNO3/c1-13-9-3-2-6(12)4-7(9)8(11(13)16)5-10(14)15/h2-4,8H,5H2,1H3,(H,14,15)
• InChIKey: KEAXJAFMTYCYOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 887405-60-9
• MDL Number: MFCD09971846
• PubChem SID: 160988298
• PubChem CID: 45032969

CALCULATED PROPERTIES

• Acid pKa: 3.787005
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.96861637
• LogD (pH = 7.4): -2.5221713
• Log P: 0.74613136
• Molar Refractivity: 53.7581 cm^3
• Polarizability: 20.307684 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false