3-(4-chlorophenyl)-5-ethyl-1-methyl-1H-indole-2-carboxylic acid

• ChemBase ID: 34021
• Molecular Formular: C18H16ClNO2
• Molecular Mass: 313.77814
• Monoisotopic Mass: 313.08695644
• SMILES: c1(n(c2c(c1c1ccc(cc1)Cl)cc(cc2)CC)C)C(=O)O
• Canonical SMILES: CCc1ccc2c(c1)c(c1ccc(cc1)Cl)c(n2C)C(=O)O
• InChI: InChI=1S/C18H16ClNO2/c1-3-11-4-9-15-14(10-11)16(17(18(21)22)20(15)2)12-5-7-13(19)8-6-12/h4-10H,3H2,1-2H3,(H,21,22)
• InChIKey: BHCBYCBDVXMFGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09454995
• PubChem SID: 160997328
• PubChem CID: 16646028

CALCULATED PROPERTIES

• Acid pKa: 3.360143
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9568918
• LogD (pH = 7.4): 1.6698784
• Log P: 5.082528
• Molar Refractivity: 88.7581 cm^3
• Polarizability: 36.072628 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false