2-(7-chloro-2-methyl-1H-indol-3-yl)acetic acid

• ChemBase ID: 114736
• Molecular Formular: C11H10ClNO2
• Molecular Mass: 223.6556
• Monoisotopic Mass: 223.04000625
• SMILES: [nH]1c(c(c2c1c(Cl)ccc2)CC(=O)O)C
• Canonical SMILES: OC(=O)Cc1c(C)[nH]c2c1cccc2Cl
• InChI: InChI=1S/C11H10ClNO2/c1-6-8(5-10(14)15)7-3-2-4-9(12)11(7)13-6/h2-4,13H,5H2,1H3,(H,14,15)
• InChIKey: OAQUVRVTNMDKGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(7-chloro-2-methyl-1H-indol-3-yl)acetic acid
• IUPAC Traditional name: (7-chloro-2-methyl-1H-indol-3-yl)acetic acid
• Synonyms: (7-Chloro-2-methyl-1H-indol-3-yl)-acetic acid

Database IDs

• CAS Number: 25177-74-6
• MDL Number: MFCD02664374
• PubChem SID: 162099669
• PubChem CID: 3949302

CALCULATED PROPERTIES

• Acid pKa: 4.27742
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.267655
• LogD (pH = 7.4): -0.46595475
• Log P: 2.5133622
• Molar Refractivity: 58.4066 cm^3
• Polarizability: 23.364826 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.885

Product Information

• Purity: 95+%