ethyl 3-[3-(trifluoromethyl)benzamido]-1H-indole-2-carboxylate

• ChemBase ID: 40601
• Molecular Formular: C19H15F3N2O3
• Molecular Mass: 376.3292096
• Monoisotopic Mass: 376.10347701
• SMILES: c1(c(NC(=O)c2cc(ccc2)C(F)(F)F)c2c([nH]1)cccc2)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c2c(c1NC(=O)c1cccc(c1)C(F)(F)F)cccc2
• InChI: InChI=1S/C19H15F3N2O3/c1-2-27-18(26)16-15(13-8-3-4-9-14(13)23-16)24-17(25)11-6-5-7-12(10-11)19(20,21)22/h3-10,23H,2H2,1H3,(H,24,25)
• InChIKey: ZTVBDHZXBOGEMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[3-(trifluoromethyl)benzamido]-1H-indole-2-carboxylate
• IUPAC Traditional name: ethyl 3-[3-(trifluoromethyl)benzamido]-1H-indole-2-carboxylate
• Synonyms: Ethyl 3-({[3-(trifluoromethyl)phenyl]carbonyl}amino)-1H-indole-2-carboxylate; Ethyl 3-[3-(trifluoromethyl)benzamido]-1H-indole-2-carboxylate 97%; Ethyl 3-{[3-(trifluoromethyl)benzoyl]amino}-1H-indole-2-carboxylate

Database IDs

• MDL Number: MFCD00794680
• PubChem SID: 162045364
• PubChem CID: 2000851

CALCULATED PROPERTIES

• LogD (pH = 7.4): 4.971799
• Log P: 4.9720273
• Molar Refractivity: 95.3031 cm^3
• Polarizability: 35.43782 Å^3
• Polar Surface Area: 71.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 10.62626
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.9720244

PROPERTIES

Physical Property

• Melting Point: 212 - 214 °C; 212-214°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%