5,7-dimethoxy-1H-indole-2-carboxylic acid

• ChemBase ID: 250683
• Molecular Formular: C11H11NO4
• Molecular Mass: 221.20934
• Monoisotopic Mass: 221.06880784
• SMILES: [nH]1c(cc2c1c(cc(c2)OC)OC)C(=O)O
• Canonical SMILES: COc1cc(OC)c2c(c1)cc([nH]2)C(=O)O
• InChI: InChI=1S/C11H11NO4/c1-15-7-3-6-4-8(11(13)14)12-10(6)9(5-7)16-2/h3-5,12H,1-2H3,(H,13,14)
• InChIKey: DJCNCVPGFAPGKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08271774
• PubChem SID: 164306593
• PubChem CID: 7131354

CALCULATED PROPERTIES

• Acid pKa: 3.6313565
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5308502
• LogD (pH = 7.4): -1.9975818
• Log P: 1.3342493
• Molar Refractivity: 57.2046 cm^3
• Polarizability: 22.913574 Å^3
• Polar Surface Area: 71.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207 - 209°C
• Hydrophobicity(logP): 2.087

Product Information

• Purity: 95%