2-(5-chloro-2-methyl-1H-indol-3-yl)acetic acid

• ChemBase ID: 30481
• Molecular Formular: C11H10ClNO2
• Molecular Mass: 223.6556
• Monoisotopic Mass: 223.04000625
• SMILES: c1(c([nH]c2c1cc(cc2)Cl)C)CC(=O)O
• Canonical SMILES: Cc1c(CC(=O)O)c2c([nH]1)ccc(c2)Cl
• InChI: InChI=1S/C11H10ClNO2/c1-6-8(5-11(14)15)9-4-7(12)2-3-10(9)13-6/h2-4,13H,5H2,1H3,(H,14,15)
• InChIKey: OAIODEZFMSXHFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-chloro-2-methyl-1H-indol-3-yl)acetic acid
• IUPAC Traditional name: (5-chloro-2-methyl-1H-indol-3-yl)acetic acid
• Synonyms: (5-Chloro-2-methyl-1H-indol-3-yl)-acetic acid

Database IDs

• CAS Number: 19017-52-8
• MDL Number: MFCD00152035
• PubChem SID: 160993788
• PubChem CID: 2068157

CALCULATED PROPERTIES

• Acid pKa: 4.2370844
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2297088
• LogD (pH = 7.4): -0.49452204
• Log P: 2.5133622
• Molar Refractivity: 58.4066 cm^3
• Polarizability: 23.346338 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.924

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%