tert-butyl 5-cyano-3-formyl-6-(trifluoromethyl)-1H-indole-1-carboxylate

• ChemBase ID: 61926
• Molecular Formular: C16H13F3N2O3
• Molecular Mass: 338.2812296
• Monoisotopic Mass: 338.08782695
• SMILES: n1(c2c(c(c1)C=O)cc(c(C(F)(F)F)c2)C#N)C(=O)OC(C)(C)C
• Canonical SMILES: O=Cc1cn(c2c1cc(C#N)c(c2)C(F)(F)F)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H13F3N2O3/c1-15(2,3)24-14(23)21-7-10(8-22)11-4-9(6-20)12(5-13(11)21)16(17,18)19/h4-5,7-8H,1-3H3
• InChIKey: AMWSIEOMRUFPNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 5-cyano-3-formyl-6-(trifluoromethyl)-1H-indole-1-carboxylate
• IUPAC Traditional name: tert-butyl 5-cyano-3-formyl-6-(trifluoromethyl)indole-1-carboxylate
• Synonyms: tert-Butyl 5-cyano-3-formyl-6-(trifluoromethyl)-1H-indole-1-carboxylate

Database IDs

• MDL Number: MFCD20921578
• PubChem SID: 162027665
• PubChem CID: 66545174

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5115147
• LogD (pH = 7.4): 3.5115147
• Log P: 3.5115147
• Molar Refractivity: 80.1233 cm^3
• Polarizability: 30.338692 Å^3
• Polar Surface Area: 72.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 303 - 304 °C; 303-304°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%