5-methoxy-2-methyl-1H-indole-3-carboxylic acid

• ChemBase ID: 30118
• Molecular Formular: C11H11NO3
• Molecular Mass: 205.20994
• Monoisotopic Mass: 205.07389322
• SMILES: c1(c([nH]c2c1cc(cc2)OC)C)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)c(C(=O)O)c([nH]2)C
• InChI: InChI=1S/C11H11NO3/c1-6-10(11(13)14)8-5-7(15-2)3-4-9(8)12-6/h3-5,12H,1-2H3,(H,13,14)
• InChIKey: ORUFFPUSVXGKCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-2-methyl-1H-indole-3-carboxylic acid
• IUPAC Traditional name: 5-methoxy-2-methyl-1H-indole-3-carboxylic acid
• Synonyms: 5-Methoxy-2-methyl-1H-indole-3-carboxylic acid

Database IDs

• MDL Number: MFCD00458882
• PubChem SID: 160993425
• PubChem CID: 674292

CALCULATED PROPERTIES

• Acid pKa: 3.3706918
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.34409186
• LogD (pH = 7.4): -1.638658
• Log P: 1.7714808
• Molar Refractivity: 56.0136 cm^3
• Polarizability: 22.1408 Å^3
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.334

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%