5-chloro-3-methyl-1H-indole

• ChemBase ID: 88281
• Molecular Formular: C9H8ClN
• Molecular Mass: 165.61952
• Monoisotopic Mass: 165.03452694
• SMILES: [nH]1cc(c2c1ccc(c2)Cl)C
• Canonical SMILES: Clc1ccc2c(c1)c(C)c[nH]2
• InChI: InChI=1S/C9H8ClN/c1-6-5-11-9-3-2-7(10)4-8(6)9/h2-5,11H,1H3
• InChIKey: MWEBJGCQVFUVQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-3-methyl-1H-indole
• IUPAC Traditional name: 5-chloro-3-methyl-1H-indole
• Synonyms: 5-Chloro-3-methyl-1H-indole

Database IDs

• CAS Number: 71095-42-6
• MDL Number: MFCD04972055
• PubChem SID: 162075258
• PubChem CID: 11019213

CALCULATED PROPERTIES

• Acid pKa: 17.368656
• 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: 19.17937 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72°C

Safety Information

• Storage Warning: Irritant/Light Sensitive/Store at -20°C