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

• ChemBase ID: 286980
• Molecular Formular: C11H11NO3
• Molecular Mass: 205.20994
• Monoisotopic Mass: 205.07389322
• SMILES: COc1ccc2c(CC(=O)O)c[nH]c2c1
• Canonical SMILES: COc1ccc2c(c1)[nH]cc2CC(=O)O
• InChI: InChI=1S/C11H11NO3/c1-15-8-2-3-9-7(4-11(13)14)6-12-10(9)5-8/h2-3,5-6,12H,4H2,1H3,(H,13,14)
• InChIKey: FRLCWLTTZFMZJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 103986-22-7
• MDL Number: MFCD01548400
• PubChem SID: 180672511
• PubChem CID: 11413063

CALCULATED PROPERTIES

• Acid pKa: 4.2914405
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.31952548
• LogD (pH = 7.4): -1.4171242
• Log P: 1.5520848
• Molar Refractivity: 54.9153 cm^3
• Polarizability: 22.23264 Å^3
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%