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

• ChemBase ID: 16695
• Molecular Formular: C11H11NO3
• Molecular Mass: 205.20994
• Monoisotopic Mass: 205.07389322
• SMILES: c12c([nH]c(c1)C(=O)O)ccc(c2)OCC
• Canonical SMILES: CCOc1ccc2c(c1)cc([nH]2)C(=O)O
• InChI: InChI=1S/C11H11NO3/c1-2-15-8-3-4-9-7(5-8)6-10(12-9)11(13)14/h3-6,12H,2H2,1H3,(H,13,14)
• InChIKey: KZMBIHHDQRATDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 93476-60-9
• MDL Number: MFCD02664445
• PubChem SID: 160980002
• PubChem CID: 1078086

CALCULATED PROPERTIES

• Acid pKa: 3.6023808
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.04433262
• LogD (pH = 7.4): -1.4934776
• Log P: 1.8487285
• Molar Refractivity: 55.49 cm^3
• Polarizability: 22.219763 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