3-formyl-5-methoxy-1H-indole-2-carboxylic acid

• ChemBase ID: 36100
• Molecular Formular: C11H9NO4
• Molecular Mass: 219.19346
• Monoisotopic Mass: 219.05315777
• SMILES: c1c(ccc2[nH]c(c(c12)C=O)C(=O)O)OC
• Canonical SMILES: O=Cc1c([nH]c2c1cc(OC)cc2)C(=O)O
• InChI: InChI=1S/C11H9NO4/c1-16-6-2-3-9-7(4-6)8(5-13)10(12-9)11(14)15/h2-5,12H,1H3,(H,14,15)
• InChIKey: NZXXOJMGRWQUOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-formyl-5-methoxy-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 3-formyl-5-methoxy-1H-indole-2-carboxylic acid
• Synonyms: 3-Formyl-5-methoxy-1H-indole-2-carboxylic acid

Database IDs

• MDL Number: MFCD06618356
• PubChem SID: 160999407
• PubChem CID: 4777846

CALCULATED PROPERTIES

• Acid pKa: 4.4937453
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.15864965
• LogD (pH = 7.4): -1.6090165
• Log P: 1.204423
• Molar Refractivity: 57.3254 cm^3
• Polarizability: 22.299437 Å^3
• Polar Surface Area: 79.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds