3-(carboxymethyl)-2-methyl-1H-indole-5-carboxylic acid

• ChemBase ID: 24831
• Molecular Formular: C12H11NO4
• Molecular Mass: 233.22004
• Monoisotopic Mass: 233.06880784
• SMILES: c1(c2c([nH]c1C)ccc(c2)C(=O)O)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c(C)[nH]c2c1cc(cc2)C(=O)O
• InChI: InChI=1S/C12H11NO4/c1-6-8(5-11(14)15)9-4-7(12(16)17)2-3-10(9)13-6/h2-4,13H,5H2,1H3,(H,14,15)(H,16,17)
• InChIKey: WFDFYPLSWRHIPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02664401
• PubChem SID: 160988138
• PubChem CID: 971781

CALCULATED PROPERTIES

• Acid pKa: 3.6969466
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.1412244
• LogD (pH = 7.4): -4.454424
• Log P: 1.5669004
• Molar Refractivity: 60.858 cm^3
• Polarizability: 23.824947 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