5-ethoxy-3-methyl-1H-indole-2-carboxylic acid

• ChemBase ID: 30369
• Molecular Formular: C12H13NO3
• Molecular Mass: 219.23652
• Monoisotopic Mass: 219.08954328
• SMILES: c1([nH]c2c(c1C)cc(cc2)OCC)C(=O)O
• Canonical SMILES: CCOc1ccc2c(c1)c(C)c([nH]2)C(=O)O
• InChI: InChI=1S/C12H13NO3/c1-3-16-8-4-5-10-9(6-8)7(2)11(13-10)12(14)15/h4-6,13H,3H2,1-2H3,(H,14,15)
• InChIKey: QGVRVUINZPXFMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethoxy-3-methyl-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 5-ethoxy-3-methyl-1H-indole-2-carboxylic acid
• Synonyms: 5-Ethoxy-3-methyl-1H-indole-2-carboxylic acid

Database IDs

• MDL Number: MFCD03011727
• PubChem SID: 160993676
• PubChem CID: 6483823

CALCULATED PROPERTIES

• Acid pKa: 3.4512646
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.32367432
• LogD (pH = 7.4): -1.027226
• Log P: 2.36215
• Molar Refractivity: 60.5312 cm^3
• Polarizability: 23.98415 Å^3
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false