methyl 3-(2-chloroacetamido)-5-fluoro-1H-indole-2-carboxylate

• ChemBase ID: 120637
• Molecular Formular: C12H10ClFN2O3
• Molecular Mass: 284.6708032
• Monoisotopic Mass: 284.03639809
• SMILES: c1(c(c2c([nH]1)ccc(c2)F)NC(=O)CCl)C(=O)OC
• Canonical SMILES: ClCC(=O)Nc1c([nH]c2c1cc(F)cc2)C(=O)OC
• InChI: InChI=1S/C12H10ClFN2O3/c1-19-12(18)11-10(16-9(17)5-13)7-4-6(14)2-3-8(7)15-11/h2-4,15H,5H2,1H3,(H,16,17)
• InChIKey: UMTDVCUSRYDGNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2-chloroacetamido)-5-fluoro-1H-indole-2-carboxylate
• IUPAC Traditional name: methyl 3-(2-chloroacetamido)-5-fluoro-1H-indole-2-carboxylate
• Synonyms: methyl 3-(2-chloroacetamido)-5-fluoro-1H-indole-2-carboxylate

Database IDs

• PubChem SID: 162214990
• PubChem CID: 934562

CALCULATED PROPERTIES

• Acid pKa: 10.625222
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.563239
• LogD (pH = 7.4): 2.5630105
• Log P: 2.563242
• Molar Refractivity: 68.8799 cm^3
• Polarizability: 26.433973 Å^3
• Polar Surface Area: 71.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true