2-(4-methyl-1H-indol-1-yl)acetic acid

• ChemBase ID: 60088
• Molecular Formular: C11H11NO2
• Molecular Mass: 189.21054
• Monoisotopic Mass: 189.0789786
• SMILES: n1(c2c(cc1)c(ccc2)C)CC(=O)O
• Canonical SMILES: OC(=O)Cn1ccc2c1cccc2C
• InChI: InChI=1S/C11H11NO2/c1-8-3-2-4-10-9(8)5-6-12(10)7-11(13)14/h2-6H,7H2,1H3,(H,13,14)
• InChIKey: NVALGQXRMNJDQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methyl-1H-indol-1-yl)acetic acid
• IUPAC Traditional name: (4-methylindol-1-yl)acetic acid
• Synonyms: (4-Methyl-1H-indol-1-yl)acetic acid

Database IDs

• MDL Number: MFCD11212267
• PubChem SID: 162025829
• PubChem CID: 43163536

CALCULATED PROPERTIES

• Acid pKa: 4.5643983
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3049339
• LogD (pH = 7.4): -0.46911067
• Log P: 2.2870886
• Molar Refractivity: 53.167 cm^3
• Polarizability: 21.488943 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false