1-methyl-1H-indole-2-carbonyl chloride

• ChemBase ID: 68432
• Molecular Formular: C10H8ClNO
• Molecular Mass: 193.62962
• Monoisotopic Mass: 193.02944156
• SMILES: C(=O)(c1n(c2c(c1)cccc2)C)Cl
• Canonical SMILES: ClC(=O)c1cc2c(n1C)cccc2
• InChI: InChI=1S/C10H8ClNO/c1-12-8-5-3-2-4-7(8)6-9(12)10(11)13/h2-6H,1H3
• InChIKey: USATVDUBRWEFMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-indole-2-carbonyl chloride
• IUPAC Traditional name: 1-methylindole-2-carbonyl chloride
• Synonyms: 1-Methyl-1H-indole-2-carbonyl chloride

Database IDs

• CAS Number: 118618-61-4
• PubChem SID: 162034163
• PubChem CID: 12303314

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4065976
• LogD (pH = 7.4): 2.4065976
• Log P: 2.4065976
• Molar Refractivity: 53.0334 cm^3
• Polarizability: 21.04269 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%