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

• ChemBase ID: 41079
• Molecular Formular: C17H14ClNOS
• Molecular Mass: 315.81716
• Monoisotopic Mass: 315.04846275
• SMILES: c1(c(c2c(n1C)cccc2)C=O)SCc1ccc(Cl)cc1
• Canonical SMILES: O=Cc1c(SCc2ccc(cc2)Cl)n(c2c1cccc2)C
• InChI: InChI=1S/C17H14ClNOS/c1-19-16-5-3-2-4-14(16)15(10-20)17(19)21-11-12-6-8-13(18)9-7-12/h2-10H,11H2,1H3
• InChIKey: WUOHVIRFXLWCKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01315823
• PubChem SID: 162045842
• PubChem CID: 2763800

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.950434
• LogD (pH = 7.4): 4.950434
• Log P: 4.950434
• Molar Refractivity: 90.104 cm^3
• Polarizability: 35.55808 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 126 °C; 123-126°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%