1-[(5-chloro-1-methyl-1H-imidazol-2-yl)methyl]-1H-indole-2-carboxylic acid

• ChemBase ID: 285691
• Molecular Formular: C14H12ClN3O2
• Molecular Mass: 289.71698
• Monoisotopic Mass: 289.06180432
• SMILES: n1(c(cc2c1cccc2)C(=O)O)Cc1n(c(cn1)Cl)C
• Canonical SMILES: OC(=O)c1cc2c(n1Cc1ncc(n1C)Cl)cccc2
• InChI: InChI=1S/C14H12ClN3O2/c1-17-12(15)7-16-13(17)8-18-10-5-3-2-4-9(10)6-11(18)14(19)20/h2-7H,8H2,1H3,(H,19,20)
• InChIKey: OHQWKYHXLSQRIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-chloro-1-methyl-1H-imidazol-2-yl)methyl]-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 1-[(5-chloro-1-methylimidazol-2-yl)methyl]indole-2-carboxylic acid
• Synonyms: 1-[(5-chloro-1-methyl-1H-imidazol-2-yl)methyl]-1H-indole-2-carboxylic acid

Database IDs

• MDL Number: MFCD13464386
• PubChem SID: 180671222
• PubChem CID: 43144114

CALCULATED PROPERTIES

• Acid pKa: 3.347337
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5405129
• LogD (pH = 7.4): -0.92739445
• Log P: 0.8785077
• Molar Refractivity: 75.7719 cm^3
• Polarizability: 29.70359 Å^3
• Polar Surface Area: 60.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.621

Product Information

• Purity: 95%