4,7-dimethoxy-1H-indole-2-carboxylic acid

• ChemBase ID: 14685
• Molecular Formular: C11H11NO4
• Molecular Mass: 221.20934
• Monoisotopic Mass: 221.06880784
• SMILES: c12c(c(ccc1OC)OC)[nH]c(c2)C(=O)O
• Canonical SMILES: COc1ccc(c2c1[nH]c(c2)C(=O)O)OC
• InChI: InChI=1S/C11H11NO4/c1-15-8-3-4-9(16-2)10-6(8)5-7(12-10)11(13)14/h3-5,12H,1-2H3,(H,13,14)
• InChIKey: FJWNGDWJFIQNEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,7-dimethoxy-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 4,7-dimethoxy-1H-indole-2-carboxylic acid
• Synonyms: 4,7-Dimethoxy-1H-indole-2-carboxylic acid

Database IDs

• CAS Number: 31271-83-7
• MDL Number: MFCD02664474
• PubChem SID: 160977992
• PubChem CID: 510118

CALCULATED PROPERTIES

• Acid pKa: 3.654857
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5081609
• LogD (pH = 7.4): -1.988839
• Log P: 1.3342493
• Molar Refractivity: 57.2046 cm^3
• Polarizability: 22.91675 Å^3
• Polar Surface Area: 71.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201 - 203°C
• Hydrophobicity(logP): 2.087

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

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