2-[(4-chlorophenyl)sulfanyl]-1-methyl-1H-indole-3-carbaldehyde

• ChemBase ID: 41074
• Molecular Formular: C16H12ClNOS
• Molecular Mass: 301.79058
• Monoisotopic Mass: 301.03281269
• SMILES: c1(c(c2c(n1C)cccc2)C=O)Sc1ccc(Cl)cc1
• Canonical SMILES: O=Cc1c(Sc2ccc(cc2)Cl)n(c2c1cccc2)C
• InChI: InChI=1S/C16H12ClNOS/c1-18-15-5-3-2-4-13(15)14(10-19)16(18)20-12-8-6-11(17)7-9-12/h2-10H,1H3
• InChIKey: YWJPKXRAUPCQFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-chlorophenyl)sulfanyl]-1-methyl-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 2-[(4-chlorophenyl)sulfanyl]-1-methylindole-3-carbaldehyde
• Synonyms: 2-[(4-Chlorophenyl)sulfanyl]-1-methyl-1H-indole-3-carbaldehyde

Database IDs

• MDL Number: MFCD01315811
• PubChem SID: 162045837
• PubChem CID: 2763795

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.890271
• LogD (pH = 7.4): 4.890271
• Log P: 4.890271
• Molar Refractivity: 85.3674 cm^3
• Polarizability: 33.703148 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156 °C; 154-156°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%