2-(5-methoxy-1H-indol-1-yl)acetic acid

• ChemBase ID: 119819
• Molecular Formular: C11H11NO3
• Molecular Mass: 205.20994
• Monoisotopic Mass: 205.07389322
• SMILES: n1(c2c(cc1)cc(cc2)OC)CC(=O)O
• Canonical SMILES: COc1ccc2c(c1)ccn2CC(=O)O
• InChI: InChI=1S/C11H11NO3/c1-15-9-2-3-10-8(6-9)4-5-12(10)7-11(13)14/h2-6H,7H2,1H3,(H,13,14)
• InChIKey: BNNOCRQLZYVEGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-methoxy-1H-indol-1-yl)acetic acid
• IUPAC Traditional name: (5-methoxyindol-1-yl)acetic acid
• Synonyms: 2-(5-methoxy-1H-indol-1-yl)acetic acid; (5-methoxy-1H-indol-1-yl)acetic acid

Database IDs

• MDL Number: MFCD09854012
• PubChem SID: 162107929
• PubChem CID: 17571571

CALCULATED PROPERTIES

• Acid pKa: 4.1029987
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.20511465
• LogD (pH = 7.4): -1.4810557
• Log P: 1.6159959
• Molar Refractivity: 54.589 cm^3
• Polarizability: 22.23439 Å^3
• Polar Surface Area: 51.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 142°C
• Hydrophobicity(logP): 2.037

Product Information

• Purity: 95%