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

• ChemBase ID: 41075
• Molecular Formular: C17H15NOS
• Molecular Mass: 281.3721
• Monoisotopic Mass: 281.08743511
• SMILES: c1(c(c2c(n1C)cccc2)C=O)Sc1ccc(cc1)C
• Canonical SMILES: O=Cc1c(Sc2ccc(cc2)C)n(c2c1cccc2)C
• InChI: InChI=1S/C17H15NOS/c1-12-7-9-13(10-8-12)20-17-15(11-19)14-5-3-4-6-16(14)18(17)2/h3-11H,1-2H3
• InChIKey: PSUADNFSMJTTMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01315812
• PubChem SID: 162045838
• PubChem CID: 2763796

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.7996483
• LogD (pH = 7.4): 4.7996483
• Log P: 4.7996483
• Molar Refractivity: 85.6038 cm^3
• Polarizability: 33.662354 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 133 °C; 132-133°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%