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

• ChemBase ID: 41073
• Molecular Formular: C16H12BrNOS
• Molecular Mass: 346.24158
• Monoisotopic Mass: 344.98229701
• SMILES: c1(c(c2c(n1C)cccc2)C=O)Sc1ccc(Br)cc1
• Canonical SMILES: O=Cc1c(Sc2ccc(cc2)Br)n(c2c1cccc2)C
• InChI: InChI=1S/C16H12BrNOS/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: OHGFJXKOJJLXLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01315810
• PubChem SID: 162045836
• PubChem CID: 2763794

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.0549793
• LogD (pH = 7.4): 5.0549793
• Log P: 5.0549793
• Molar Refractivity: 88.1854 cm^3
• Polarizability: 34.48574 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 156 - 158 °C; 156-158°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%