3-(4-chlorophenyl)-5-ethyl-1-methyl-1H-indole-2-carbonyl chloride

• ChemBase ID: 34209
• Molecular Formular: C18H15Cl2NO
• Molecular Mass: 332.2238
• Monoisotopic Mass: 331.05306947
• SMILES: c1(ccc2c(c1)c(c(n2C)C(=O)Cl)c1ccc(cc1)Cl)CC
• Canonical SMILES: CCc1ccc2c(c1)c(c1ccc(cc1)Cl)c(n2C)C(=O)Cl
• InChI: InChI=1S/C18H15Cl2NO/c1-3-11-4-9-15-14(10-11)16(17(18(20)22)21(15)2)12-5-7-13(19)8-6-12/h4-10H,3H2,1-2H3
• InChIKey: UHLVMMMPPRKVHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-5-ethyl-1-methyl-1H-indole-2-carbonyl chloride
• IUPAC Traditional name: 3-(4-chlorophenyl)-5-ethyl-1-methylindole-2-carbonyl chloride
• Synonyms: 3-(4-Chlorophenyl)-5-ethyl-1-methyl-1H-indole-2-carbonyl chloride

Database IDs

• MDL Number: MFCD12027017
• PubChem SID: 160997516
• PubChem CID: 25219427

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.6158576
• LogD (pH = 7.4): 5.6158576
• Log P: 5.6158576
• Molar Refractivity: 92.6166 cm^3
• Polarizability: 37.48314 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false