methyl 4-methyl-1H-indole-2-carboxylate

• ChemBase ID: 54221
• Molecular Formular: C11H11NO2
• Molecular Mass: 189.21054
• Monoisotopic Mass: 189.0789786
• SMILES: c1ccc2c(c1C)cc([nH]2)C(=O)OC
• Canonical SMILES: COC(=O)c1cc2c([nH]1)cccc2C
• InChI: InChI=1S/C11H11NO2/c1-7-4-3-5-9-8(7)6-10(12-9)11(13)14-2/h3-6,12H,1-2H3
• InChIKey: JQTOCKRAYJKZOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-methyl-1H-indole-2-carboxylate
• IUPAC Traditional name: methyl 4-methyl-1H-indole-2-carboxylate
• Synonyms: 4-Methyl-1H-indole-2-carboxylic acid methyl ester; Methyl 4-methyl-1H-indole-2-carboxylate

Database IDs

• CAS Number: 136831-13-5
• MDL Number: MFCD04966966
• PubChem SID: 162058984
• PubChem CID: 4714967

CALCULATED PROPERTIES

• Acid pKa: 11.659875
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.508907
• LogD (pH = 7.4): 2.5088863
• Log P: 2.5089073
• Molar Refractivity: 54.0885 cm^3
• Polarizability: 21.734303 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%