5-fluoro-1H-indol-3-yl acetate

• ChemBase ID: 274265
• Molecular Formular: C10H8FNO2
• Molecular Mass: 193.1744232
• Monoisotopic Mass: 193.05390672
• SMILES: c1(c2c([nH]c1)ccc(c2)F)OC(=O)C
• Canonical SMILES: CC(=O)Oc1c[nH]c2c1cc(F)cc2
• InChI: InChI=1S/C10H8FNO2/c1-6(13)14-10-5-12-9-3-2-7(11)4-8(9)10/h2-5,12H,1H3
• InChIKey: ABECKFCGWNFXJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-1H-indol-3-yl acetate
• IUPAC Traditional name: 5-fluoro-1H-indol-3-yl acetate
• Synonyms: 5-fluoro-1H-indol-3-yl acetate

Database IDs

• MDL Number: MFCD11559039
• PubChem SID: 164330175
• PubChem CID: 53415078

CALCULATED PROPERTIES

• Acid pKa: 14.930648
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8219707
• LogD (pH = 7.4): 1.8219707
• Log P: 1.8219707
• Molar Refractivity: 48.4933 cm^3
• Polarizability: 19.62219 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.871

Product Information

• Purity: 95%