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

• ChemBase ID: 266329
• Molecular Formular: C11H11NO2
• Molecular Mass: 189.21054
• Monoisotopic Mass: 189.0789786
• SMILES: n1(cc(c2c1cccc2)C)CC(=O)O
• Canonical SMILES: OC(=O)Cn1cc(c2c1cccc2)C
• InChI: InChI=1S/C11H11NO2/c1-8-6-12(7-11(13)14)10-5-3-2-4-9(8)10/h2-6H,7H2,1H3,(H,13,14)
• InChIKey: POLWRCXHRFTJTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11641408
• PubChem SID: 164322239
• PubChem CID: 21389583

CALCULATED PROPERTIES

• Acid pKa: 4.5690265
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3090669
• LogD (pH = 7.4): -0.465265
• Log P: 2.2870886
• Molar Refractivity: 53.167 cm^3
• Polarizability: 21.489262 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 - 177°C
• Hydrophobicity(logP): 2.479

Product Information

• Purity: 95%