3-formyl-6-methoxy-1H-indole-2-carboxylic acid

• ChemBase ID: 119409
• Molecular Formular: C11H9NO4
• Molecular Mass: 219.19346
• Monoisotopic Mass: 219.05315777
• SMILES: c1(c(c2c([nH]1)cc(cc2)OC)C=O)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)[nH]c(c2C=O)C(=O)O
• InChI: InChI=1S/C11H9NO4/c1-16-6-2-3-7-8(5-13)10(11(14)15)12-9(7)4-6/h2-5,12H,1H3,(H,14,15)
• InChIKey: ZAEVIKWGVRHQAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-formyl-6-methoxy-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 3-formyl-6-methoxy-1H-indole-2-carboxylic acid
• Synonyms: 3-formyl-6-methoxy-1H-indole-2-carboxylic acid

Database IDs

• PubChem SID: 162107574
• PubChem CID: 907607

CALCULATED PROPERTIES

• Acid pKa: 4.493009
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.15799068
• LogD (pH = 7.4): -1.6090168
• Log P: 1.204423
• Molar Refractivity: 57.3254 cm^3
• Polarizability: 22.299137 Å^3
• Polar Surface Area: 79.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers (7:1)
• Classification: Derivatives & analogs of Natural Compounds