methyl 4-(trifluoromethoxy)-1H-indole-2-carboxylate

• ChemBase ID: 240670
• Molecular Formular: C11H8F3NO3
• Molecular Mass: 259.1813296
• Monoisotopic Mass: 259.04562778
• SMILES: c1(cc2c([nH]1)cccc2OC(F)(F)F)C(=O)OC
• Canonical SMILES: COC(=O)c1cc2c([nH]1)cccc2OC(F)(F)F
• InChI: InChI=1S/C11H8F3NO3/c1-17-10(16)8-5-6-7(15-8)3-2-4-9(6)18-11(12,13)14/h2-5,15H,1H3
• InChIKey: WHHAFUVQADNZSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(trifluoromethoxy)-1H-indole-2-carboxylate
• IUPAC Traditional name: methyl 4-(trifluoromethoxy)-1H-indole-2-carboxylate
• Synonyms: methyl 4-(trifluoromethoxy)-1H-indole-2-carboxylate

Database IDs

• MDL Number: MFCD12070773
• PubChem SID: 164296580
• PubChem CID: 43459443

CALCULATED PROPERTIES

• Acid pKa: 11.149829
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4265966
• LogD (pH = 7.4): 3.4265296
• Log P: 3.4265976
• Molar Refractivity: 52.1176 cm^3
• Polarizability: 21.84145 Å^3
• Polar Surface Area: 51.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.63

Product Information

• Purity: 95%