4,5-dimethoxy-1H-indole-2-carboxylic acid

• ChemBase ID: 17079
• Molecular Formular: C11H11NO4
• Molecular Mass: 221.20934
• Monoisotopic Mass: 221.06880784
• SMILES: c12c([nH]c(c2)C(=O)O)ccc(c1OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1cc([nH]2)C(=O)O
• InChI: InChI=1S/C11H11NO4/c1-15-9-4-3-7-6(10(9)16-2)5-8(12-7)11(13)14/h3-5,12H,1-2H3,(H,13,14)
• InChIKey: OJLHCDSLZDJBKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dimethoxy-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 4,5-dimethoxy-1H-indole-2-carboxylic acid
• Synonyms: 4,5-Dimethoxy-1H-indole-2-carboxylic acid

Database IDs

• CAS Number: 50536-49-7
• MDL Number: MFCD02664472
• PubChem SID: 160980386
• PubChem CID: 907346

CALCULATED PROPERTIES

• Acid pKa: 3.6335795
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.52870435
• LogD (pH = 7.4): -1.9967748
• Log P: 1.3342493
• Molar Refractivity: 57.2046 cm^3
• Polarizability: 22.912682 Å^3
• Polar Surface Area: 71.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 221 - 223°C
• Hydrophobicity(logP): 1.737

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

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