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

• ChemBase ID: 28141
• Molecular Formular: C11H9NO4
• Molecular Mass: 219.19346
• Monoisotopic Mass: 219.05315777
• SMILES: c1(c(c2c([nH]1)cccc2)CC(=O)O)C(=O)O
• Canonical SMILES: OC(=O)Cc1c([nH]c2c1cccc2)C(=O)O
• InChI: InChI=1S/C11H9NO4/c13-9(14)5-7-6-3-1-2-4-8(6)12-10(7)11(15)16/h1-4,12H,5H2,(H,13,14)(H,15,16)
• InChIKey: CRMJDDJAUJZUDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(carboxymethyl)-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 3-(carboxymethyl)-1H-indole-2-carboxylic acid
• Synonyms: 3-(Carboxymethyl)-1H-indole-2-carboxylic acid

Database IDs

• MDL Number: MFCD00897387
• PubChem SID: 160991448
• PubChem CID: 672547

CALCULATED PROPERTIES

• Acid pKa: 3.4429007
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.8621826
• LogD (pH = 7.4): -4.996268
• Log P: 1.2873402
• Molar Refractivity: 55.5858 cm^3
• Polarizability: 22.076595 Å^3
• Polar Surface Area: 90.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false