ethyl 7-chloro-5-fluoro-1H-indole-2-carboxylate

• ChemBase ID: 812686
• Molecular Formular: C11H9ClFNO2
• Molecular Mass: 241.6460632
• Monoisotopic Mass: 241.03058443
• SMILES: c1(cc2cc(cc(c2[nH]1)Cl)F)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc2c([nH]1)c(Cl)cc(c2)F
• InChI: InChI=1S/C11H9ClFNO2/c1-2-16-11(15)9-4-6-3-7(13)5-8(12)10(6)14-9/h3-5,14H,2H2,1H3
• InChIKey: NHKBYNBUBRJWJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 7-chloro-5-fluoro-1H-indole-2-carboxylate
• IUPAC Traditional name: ethyl 7-chloro-5-fluoro-1H-indole-2-carboxylate
• Synonyms: ETHYL-5-FLUORO-7-CHLORO-INDOLE-2-CARBOXYLATE

CALCULATED PROPERTIES

• Acid pKa: 10.2904005
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0990343
• LogD (pH = 7.4): 3.0985503
• Log P: 3.0990405
• Molar Refractivity: 58.8171 cm^3
• Polarizability: 23.38905 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%