2-(2-methyl-1H-indol-1-yl)acetic acid

• ChemBase ID: 16467
• Molecular Formular: C11H11NO2
• Molecular Mass: 189.21054
• Monoisotopic Mass: 189.0789786
• SMILES: c12n(c(cc1cccc2)C)CC(=O)O
• Canonical SMILES: OC(=O)Cn1c(C)cc2c1cccc2
• InChI: InChI=1S/C11H11NO2/c1-8-6-9-4-2-3-5-10(9)12(8)7-11(13)14/h2-6H,7H2,1H3,(H,13,14)
• InChIKey: MGICLRNAZXDKAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methyl-1H-indol-1-yl)acetic acid
• IUPAC Traditional name: (2-methylindol-1-yl)acetic acid
• Synonyms: 2-(2-methyl-1H-indol-1-yl)acetic acid; (2-Methyl-indol-1-yl)-acetic acid; (2-methyl-1H-indol-1-yl)acetic acid

Database IDs

• CAS Number: 86704-55-4
• MDL Number: MFCD01179130
• PubChem SID: 160979774
• PubChem CID: 3126952

CALCULATED PROPERTIES

• Acid pKa: 4.5438533
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9726728
• LogD (pH = 7.4): -0.79995996
• Log P: 1.9732285
• Molar Refractivity: 53.2755 cm^3
• Polarizability: 21.487537 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C
• Hydrophobicity(logP): 2.479

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%