ethyl 5-fluoro-3-hydroxy-1H-indole-2-carboxylate

• ChemBase ID: 810725
• Molecular Formular: C11H10FNO3
• Molecular Mass: 223.2004032
• Monoisotopic Mass: 223.06447141
• SMILES: c1(c(c2cc(ccc2[nH]1)F)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c2c(c1O)cc(cc2)F
• InChI: InChI=1S/C11H10FNO3/c1-2-16-11(15)9-10(14)7-5-6(12)3-4-8(7)13-9/h3-5,13-14H,2H2,1H3
• InChIKey: FWYIDYVUGHYDGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-fluoro-3-hydroxy-1H-indole-2-carboxylate
• IUPAC Traditional name: ethyl 5-fluoro-3-hydroxy-1H-indole-2-carboxylate
• Synonyms: 5-FLUORO-3-HYDROXY-1H-INDOLE-2-CARBOXYLIC ACID ETHYL ESTER

Database IDs

• CAS Number: 153501-10-1

CALCULATED PROPERTIES

• Acid pKa: 9.501797
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.8413882
• LogD (pH = 7.4): 2.838085
• Log P: 2.8414304
• Molar Refractivity: 55.9932 cm^3
• Polarizability: 22.097885 Å^3
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%