7-chloro-3-methyl-1H-indole

• ChemBase ID: 806458
• Molecular Formular: C9H8ClN
• Molecular Mass: 165.61952
• Monoisotopic Mass: 165.03452694
• SMILES: c1c(c2cccc(c2[nH]1)Cl)C
• Canonical SMILES: Cc1c[nH]c2c1cccc2Cl
• InChI: InChI=1S/C9H8ClN/c1-6-5-11-9-7(6)3-2-4-8(9)10/h2-5,11H,1H3
• InChIKey: ZDYQGSVERICZGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-3-methyl-1H-indole
• IUPAC Traditional name: 7-chloro-3-methyl-1H-indole
• Synonyms: 7-CHLORO-3-METHYL-1H-INDOLE

Database IDs

• CAS Number: 86915-16-4

CALCULATED PROPERTIES

• Acid pKa: 16.390087
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.1894739
• LogD (pH = 7.4): 3.1894739
• Log P: 3.1894739
• Molar Refractivity: 46.9905 cm^3
• Polarizability: 19.199186 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%