3-(carboxymethyl)-1H-indole-2,5-dicarboxylic acid

• ChemBase ID: 28143
• Molecular Formular: C12H9NO6
• Molecular Mass: 263.20296
• Monoisotopic Mass: 263.04298701
• SMILES: c1(c([nH]c2c1cc(C(=O)O)cc2)C(=O)O)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c([nH]c2c1cc(cc2)C(=O)O)C(=O)O
• InChI: InChI=1S/C12H9NO6/c14-9(15)4-7-6-3-5(11(16)17)1-2-8(6)13-10(7)12(18)19/h1-3,13H,4H2,(H,14,15)(H,16,17)(H,18,19)
• InChIKey: NIOZBYKVIVFYCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(carboxymethyl)-1H-indole-2,5-dicarboxylic acid
• IUPAC Traditional name: 3-(carboxymethyl)-1H-indole-2,5-dicarboxylic acid
• Synonyms: 3-(Carboxymethyl)-1H-indole-2,5-dicarboxylic acid

Database IDs

• MDL Number: MFCD06014544
• PubChem SID: 160991450
• PubChem CID: 1512459

CALCULATED PROPERTIES

• Acid pKa: 3.1824274
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -4.4462914
• LogD (pH = 7.4): -8.935502
• Log P: 0.94492304
• Molar Refractivity: 62.842 cm^3
• Polarizability: 24.503138 Å^3
• Polar Surface Area: 127.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false