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

• ChemBase ID: 41078
• Molecular Formular: C16H12ClNOS
• Molecular Mass: 301.79058
• Monoisotopic Mass: 301.03281269
• SMILES: c1(c(c2c(n1C)cccc2)C=O)Sc1c(Cl)cccc1
• Canonical SMILES: O=Cc1c(Sc2ccccc2Cl)n(c2c1cccc2)C
• InChI: InChI=1S/C16H12ClNOS/c1-18-14-8-4-2-6-11(14)12(10-19)16(18)20-15-9-5-3-7-13(15)17/h2-10H,1H3
• InChIKey: MGZXUABYVOFCOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01315818
• PubChem SID: 162045841
• PubChem CID: 2763799

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: 33.72056 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 164 °C; 162-164°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%