5-phenyl-2-(trifluoromethyl)-1H-indole-7-carboxamide

• ChemBase ID: 53105
• Molecular Formular: C16H11F3N2O
• Molecular Mass: 304.2665496
• Monoisotopic Mass: 304.08234764
• SMILES: c1(cc(c2c(c1)cc([nH]2)C(F)(F)F)C(=O)N)c1ccccc1
• Canonical SMILES: NC(=O)c1cc(cc2c1[nH]c(c2)C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C16H11F3N2O/c17-16(18,19)13-8-11-6-10(9-4-2-1-3-5-9)7-12(15(20)22)14(11)21-13/h1-8,21H,(H2,20,22)
• InChIKey: JXEXLDLTNIVJNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenyl-2-(trifluoromethyl)-1H-indole-7-carboxamide
• IUPAC Traditional name: 5-phenyl-2-(trifluoromethyl)-1H-indole-7-carboxamide
• Synonyms: 5-Phenyl-2-(trifluoromethyl)-1H-indole-7-carboxamide

Database IDs

• CAS Number: 1211597-10-2
• MDL Number: MFCD12547333
• PubChem SID: 162057868
• PubChem CID: 49757993

CALCULATED PROPERTIES

• Acid pKa: 10.935602
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 3.3677216
• LogD (pH = 7.4): 3.3676121
• Log P: 3.367723
• Molar Refractivity: 77.2103 cm^3
• Polarizability: 30.226812 Å^3
• Polar Surface Area: 58.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%