2-(6-methyl-1H-indol-3-yl)acetic acid

• ChemBase ID: 266028
• Molecular Formular: C11H11NO2
• Molecular Mass: 189.21054
• Monoisotopic Mass: 189.0789786
• SMILES: c1(c2c([nH]c1)cc(cc2)C)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c[nH]c2c1ccc(c2)C
• InChI: InChI=1S/C11H11NO2/c1-7-2-3-9-8(5-11(13)14)6-12-10(9)4-7/h2-4,6,12H,5H2,1H3,(H,13,14)
• InChIKey: NSQSUWPYDQJPAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-methyl-1H-indol-3-yl)acetic acid
• IUPAC Traditional name: (6-methyl-1H-indol-3-yl)acetic acid
• Synonyms: 2-(6-methyl-1H-indol-3-yl)acetic acid

Database IDs

• MDL Number: MFCD10035273
• PubChem SID: 164321938
• PubChem CID: 22490725

CALCULATED PROPERTIES

• Acid pKa: 4.742934
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.3968222
• LogD (pH = 7.4): -0.3801723
• Log P: 2.2231774
• Molar Refractivity: 53.4933 cm^3
• Polarizability: 21.486687 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.903

Product Information

• Purity: 95%