2-(ethoxycarbonyl)-1H-indole-5-carboxylic acid

• ChemBase ID: 114753
• Molecular Formular: C12H11NO4
• Molecular Mass: 233.22004
• Monoisotopic Mass: 233.06880784
• SMILES: c1([nH]c2c(c1)cc(C(=O)O)cc2)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc2c([nH]1)ccc(c2)C(=O)O
• InChI: InChI=1S/C12H11NO4/c1-2-17-12(16)10-6-8-5-7(11(14)15)3-4-9(8)13-10/h3-6,13H,2H2,1H3,(H,14,15)
• InChIKey: CAVYPAYXEMVXMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethoxycarbonyl)-1H-indole-5-carboxylic acid
• IUPAC Traditional name: 2-(ethoxycarbonyl)-1H-indole-5-carboxylic acid
• Synonyms: 2-(Ethoxycarbonyl)-1H-indole-5-carboxylic acid

Database IDs

• CAS Number: 138731-14-3
• MDL Number: MFCD09027048
• PubChem SID: 162099672
• PubChem CID: 18071365

CALCULATED PROPERTIES

• Acid pKa: 3.9771416
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.47843713
• LogD (pH = 7.4): -1.1621702
• Log P: 2.0098767
• Molar Refractivity: 61.0521 cm^3
• Polarizability: 24.137745 Å^3
• Polar Surface Area: 79.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 247 - 249°C
• Partition Coefficient: 2.269
• Hydrophobicity(logP): 2.888

Product Information

• Purity: 95%; 95+%