1-methyl-2-{[3-(trifluoromethyl)phenyl]sulfanyl}-1H-indole-3-carbaldehyde

• ChemBase ID: 100684
• Molecular Formular: C17H12F3NOS
• Molecular Mass: 335.3434896
• Monoisotopic Mass: 335.05916967
• SMILES: n1(c2c(cccc2)c(c1Sc1cc(ccc1)C(F)(F)F)C=O)C
• Canonical SMILES: O=Cc1c(Sc2cccc(c2)C(F)(F)F)n(c2c1cccc2)C
• InChI: InChI=1S/C17H12F3NOS/c1-21-15-8-3-2-7-13(15)14(10-22)16(21)23-12-6-4-5-11(9-12)17(18,19)20/h2-10H,1H3
• InChIKey: MQLWZRFIOJNWPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-{[3-(trifluoromethyl)phenyl]sulfanyl}-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 1-methyl-2-{[3-(trifluoromethyl)phenyl]sulfanyl}indole-3-carbaldehyde
• Synonyms: 1-Methyl-2-[3-(trifluoromethyl)phenylthio]indole-3-carboxaldehyde

Database IDs

• MDL Number: MFCD01568347
• PubChem SID: 162086631
• PubChem CID: 2775661

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.1640754
• LogD (pH = 7.4): 5.1640754
• Log P: 5.1640754
• Molar Refractivity: 86.5363 cm^3
• Polarizability: 32.76403 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 165-167°C

Safety Information

• Storage Warning: Irritant