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

• ChemBase ID: 35999
• Molecular Formular: C11H11NO3
• Molecular Mass: 205.20994
• Monoisotopic Mass: 205.07389322
• SMILES: c1c(cc2[nH]c(cc2c1)C(=O)O)OCC
• Canonical SMILES: CCOc1ccc2c(c1)[nH]c(c2)C(=O)O
• InChI: InChI=1S/C11H11NO3/c1-2-15-8-4-3-7-5-10(11(13)14)12-9(7)6-8/h3-6,12H,2H2,1H3,(H,13,14)
• InChIKey: RIDHVMSRVAXQTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethoxy-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 6-ethoxy-1H-indole-2-carboxylic acid
• Synonyms: 6-Ethoxy-1H-indole-2-carboxylic acid

Database IDs

• MDL Number: MFCD02664460
• PubChem SID: 160999306
• PubChem CID: 4595386

CALCULATED PROPERTIES

• H Donor: 2
• LogD (pH = 5.5): -0.04586287
• LogD (pH = 7.4): -1.494031
• Log P: 1.8487285
• Molar Refractivity: 55.49 cm^3
• Polarizability: 22.219376 Å^3
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.6007943
• H Acceptors: 3

PROPERTIES

Physical Property

• Melting Point: 168 - 170°C
• Hydrophobicity(logP): 2.664

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%