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

• ChemBase ID: 287249
• Molecular Formular: C11H11NO2
• Molecular Mass: 189.21054
• Monoisotopic Mass: 189.0789786
• SMILES: O=C(O)Cc1c[nH]c2c1cc(C)cc2
• Canonical SMILES: OC(=O)Cc1c[nH]c2c1cc(C)cc2
• InChI: InChI=1S/C11H11NO2/c1-7-2-3-10-9(4-7)8(6-12-10)5-11(13)14/h2-4,6,12H,5H2,1H3,(H,13,14)
• InChIKey: VYFDKXJAORBSAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1912-47-6
• PubChem SID: 180672780
• PubChem CID: 228474

CALCULATED PROPERTIES

• Acid pKa: 4.747782
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4009368
• LogD (pH = 7.4): -0.37590557
• Log P: 2.2231774
• Molar Refractivity: 53.4933 cm^3
• Polarizability: 21.48702 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%