2-(ethoxycarbonyl)-1H-indole-3-carboxylic acid

• ChemBase ID: 54709
• Molecular Formular: C12H11NO4
• Molecular Mass: 233.22004
• Monoisotopic Mass: 233.06880784
• SMILES: c1(c([nH]c2c1cccc2)C(=O)OCC)C(=O)O
• Canonical SMILES: CCOC(=O)c1[nH]c2c(c1C(=O)O)cccc2
• InChI: InChI=1S/C12H11NO4/c1-2-17-12(16)10-9(11(14)15)7-5-3-4-6-8(7)13-10/h3-6,13H,2H2,1H3,(H,14,15)
• InChIKey: HFKAHXLZJKJMKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethoxycarbonyl)-1H-indole-3-carboxylic acid
• IUPAC Traditional name: 2-(ethoxycarbonyl)-1H-indole-3-carboxylic acid
• Synonyms: 3-Carboxy-2-(ethoxycarbonyl)-1H-indole; 2-(Ethoxycarbonyl)-1H-indole-3-carboxylic acid 95+%; 2-(Ethoxycarbonyl)-1H-indole-3-carboxylic acid

Database IDs

• CAS Number: 441800-93-7
• MDL Number: MFCD18803524
• PubChem SID: 162059472
• PubChem CID: 53396320

CALCULATED PROPERTIES

• Acid pKa: 3.7198133
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.23049192
• LogD (pH = 7.4): -1.2782531
• Log P: 2.0098767
• Molar Refractivity: 61.0521 cm^3
• Polarizability: 24.148026 Å^3
• Polar Surface Area: 79.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 262 - 263 °C; 262-263°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%