2-methyl-1H-indole-5-carboxylic acid

• ChemBase ID: 88533
• Molecular Formular: C10H9NO2
• Molecular Mass: 175.18396
• Monoisotopic Mass: 175.06332853
• SMILES: [nH]1c2c(cc(cc2)C(=O)O)cc1C
• Canonical SMILES: OC(=O)c1ccc2c(c1)cc([nH]2)C
• InChI: InChI=1S/C10H9NO2/c1-6-4-8-5-7(10(12)13)2-3-9(8)11-6/h2-5,11H,1H3,(H,12,13)
• InChIKey: STRAEOQKYFMDMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1H-indole-5-carboxylic acid
• IUPAC Traditional name: 2-methyl-1H-indole-5-carboxylic acid
• Synonyms: 5-Carboxy-2-methyl-1H-indole; 2-Methyl-1H-indole-5-carboxylic acid

Database IDs

• CAS Number: 496946-80-6
• PubChem SID: 162075474
• PubChem CID: 21622232

CALCULATED PROPERTIES

• Acid pKa: 3.9782093
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.39873838
• LogD (pH = 7.4): -1.242283
• Log P: 1.929152
• Molar Refractivity: 49.5504 cm^3
• Polarizability: 19.618668 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold/Store under Argon