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

• ChemBase ID: 242447
• Molecular Formular: C9H8ClN
• Molecular Mass: 165.61952
• Monoisotopic Mass: 165.03452694
• SMILES: c1(n(c2c(c1)cccc2)C)Cl
• Canonical SMILES: Cn1c(Cl)cc2c1cccc2
• InChI: InChI=1S/C9H8ClN/c1-11-8-5-3-2-4-7(8)6-9(11)10/h2-6H,1H3
• InChIKey: QLATXALTCNYKEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13178516
• PubChem SID: 164298357
• PubChem CID: 12380273

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.6147392
• LogD (pH = 7.4): 2.6147392
• Log P: 2.6147392
• Molar Refractivity: 46.8471 cm^3
• Polarizability: 19.197653 Å^3
• Polar Surface Area: 4.93 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.367

Product Information

• Purity: 95%