4-chloro-2-methyl-1H-indole

• ChemBase ID: 799689
• Molecular Formular: C9H8ClN
• Molecular Mass: 165.61952
• Monoisotopic Mass: 165.03452694
• SMILES: c1(cc2c(cccc2[nH]1)Cl)C
• Canonical SMILES: Cc1cc2c([nH]1)cccc2Cl
• InChI: InChI=1S/C9H8ClN/c1-6-5-7-8(10)3-2-4-9(7)11-6/h2-5,11H,1H3
• InChIKey: PAFKJCJIJXBWED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-methyl-1H-indole
• IUPAC Traditional name: 4-chloro-2-methyl-1H-indole
• Synonyms: 4-chloro-2-methyl-1H-indole

Database IDs

• CAS Number: 6127-16-8

CALCULATED PROPERTIES

• Acid pKa: 16.28083
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.8756137
• LogD (pH = 7.4): 2.8756137
• Log P: 2.8756137
• Molar Refractivity: 47.099 cm^3
• Polarizability: 19.188787 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true