5,6,7-trimethoxy-1H-indole-2-carboxylic acid

• ChemBase ID: 119408
• Molecular Formular: C12H13NO5
• Molecular Mass: 251.23532
• Monoisotopic Mass: 251.07937252
• SMILES: [nH]1c2c(c(c(cc2cc1C(=O)O)OC)OC)OC
• Canonical SMILES: COc1cc2cc([nH]c2c(c1OC)OC)C(=O)O
• InChI: InChI=1S/C12H13NO5/c1-16-8-5-6-4-7(12(14)15)13-9(6)11(18-3)10(8)17-2/h4-5,13H,1-3H3,(H,14,15)
• InChIKey: JZMUJQGIASARGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6,7-trimethoxy-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 5,6,7-trimethoxy-1H-indole-2-carboxylic acid
• Synonyms: 5,6,7-trimethoxy-1H-indole-2-carboxylic acid

Database IDs

• CAS Number: 128781-07-7
• MDL Number: MFCD02664478
• PubChem SID: 162107969
• PubChem CID: 821052

CALCULATED PROPERTIES

• Acid pKa: 3.6339824
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.6859866
• LogD (pH = 7.4): -2.1542926
• Log P: 1.176578
• Molar Refractivity: 63.6678 cm^3
• Polarizability: 25.453346 Å^3
• Polar Surface Area: 80.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 216 - 218°C
• Hydrophobicity(logP): 1.318

Product Information

• Purity: 95%
• Classification: Derivatives & analogs of Natural Compounds