methyl 5-methyl-1H-indole-3-carboxylate

• ChemBase ID: 800328
• Molecular Formular: C11H11NO2
• Molecular Mass: 189.21054
• Monoisotopic Mass: 189.0789786
• SMILES: c1c(c2cc(ccc2[nH]1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c[nH]c2c1cc(C)cc2
• InChI: InChI=1S/C11H11NO2/c1-7-3-4-10-8(5-7)9(6-12-10)11(13)14-2/h3-6,12H,1-2H3
• InChIKey: ZECAAQDHFZNFPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-methyl-1H-indole-3-carboxylate
• IUPAC Traditional name: methyl 5-methyl-1H-indole-3-carboxylate
• Synonyms: 5-Methyl-1H-indole-3-carboxylic acid methyl ester

Database IDs

• CAS Number: 227960-12-5

CALCULATED PROPERTIES

• Acid pKa: 12.412983
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.588906
• LogD (pH = 7.4): 2.588902
• Log P: 2.588906
• Molar Refractivity: 54.211 cm^3
• Polarizability: 21.73343 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%