4,6-dichloro-2-methyl-1H-indole

• ChemBase ID: 167085
• Molecular Formular: C9H7Cl2N
• Molecular Mass: 200.06458
• Monoisotopic Mass: 198.99555459
• SMILES: c1(cc(c2c(c1)[nH]c(c2)C)Cl)Cl
• Canonical SMILES: Clc1cc(Cl)c2c(c1)[nH]c(c2)C
• InChI: InChI=1S/C9H7Cl2N/c1-5-2-7-8(11)3-6(10)4-9(7)12-5/h2-4,12H,1H3
• InChIKey: UCUSJGONHVYQIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dichloro-2-methyl-1H-indole
• IUPAC Traditional name: 4,6-dichloro-2-methyl-1H-indole
• Synonyms: 4,6-Dichloro-2-methylindole; 2-Methyl-4,6-dichloro-1H-indole; 4,6-Dichloro-2-methyl-1H-indole

Database IDs

• CAS Number: 886362-21-6
• PubChem SID: 162261218
• PubChem CID: 40423993

CALCULATED PROPERTIES

• Acid pKa: 15.956068
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.4796586
• LogD (pH = 7.4): 3.4796584
• Log P: 3.4796586
• Molar Refractivity: 51.9038 cm^3
• Polarizability: 21.03343 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%

DETAILS

Toronto Research Chemicals - D435400

4,6-Dichloro-2-methyl-1H-indole is a trisubstituted indole used in the preparation of various biologically active compounds.