2-(4-fluoro-1H-indol-3-yl)acetic acid

• ChemBase ID: 293852
• Molecular Formular: C10H8FNO2
• Molecular Mass: 193.1744232
• Monoisotopic Mass: 193.05390672
• SMILES: O=C(O)Cc1c[nH]c2c1c(F)ccc2
• Canonical SMILES: OC(=O)Cc1c[nH]c2c1c(F)ccc2
• InChI: InChI=1S/C10H8FNO2/c11-7-2-1-3-8-10(7)6(5-12-8)4-9(13)14/h1-3,5,12H,4H2,(H,13,14)
• InChIKey: QBQZALKPPLUCQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluoro-1H-indol-3-yl)acetic acid
• IUPAC Traditional name: (4-fluoro-1H-indol-3-yl)acetic acid
• Synonyms: 2-(4-Fluoro-1H-indol-3-yl)acetic acid

Database IDs

• CAS Number: 89434-03-7
• PubChem SID: 180679383
• PubChem CID: 9813012

CALCULATED PROPERTIES

• Acid pKa: 4.191764
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.52597475
• LogD (pH = 7.4): -1.1865855
• Log P: 1.852458
• Molar Refractivity: 48.6685 cm^3
• Polarizability: 19.391352 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%