2-(4-methoxy-1H-indol-3-yl)acetic acid

• ChemBase ID: 248077
• Molecular Formular: C11H11NO3
• Molecular Mass: 205.20994
• Monoisotopic Mass: 205.07389322
• SMILES: c1(c2c([nH]c1)cccc2OC)CC(=O)O
• Canonical SMILES: COc1cccc2c1c(c[nH]2)CC(=O)O
• InChI: InChI=1S/C11H11NO3/c1-15-9-4-2-3-8-11(9)7(6-12-8)5-10(13)14/h2-4,6,12H,5H2,1H3,(H,13,14)
• InChIKey: LASOXKFMZMXTOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxy-1H-indol-3-yl)acetic acid
• IUPAC Traditional name: (4-methoxy-1H-indol-3-yl)acetic acid
• Synonyms: 2-(4-methoxy-1H-indol-3-yl)acetic acid

Database IDs

• MDL Number: MFCD10035274
• PubChem SID: 164303987
• PubChem CID: 11264190

CALCULATED PROPERTIES

• Acid pKa: 4.3469286
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.37133136
• LogD (pH = 7.4): -1.3762506
• Log P: 1.5520848
• Molar Refractivity: 54.9153 cm^3
• Polarizability: 22.236883 Å^3
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C
• Hydrophobicity(logP): 1.425

Product Information

• Purity: 95%