methyl 2-methyl-1H-indole-5-carboxylate

• ChemBase ID: 795963
• Molecular Formular: C11H11NO2
• Molecular Mass: 189.21054
• Monoisotopic Mass: 189.0789786
• SMILES: c1(cc2cc(ccc2[nH]1)C(=O)OC)C
• Canonical SMILES: COC(=O)c1ccc2c(c1)cc([nH]2)C
• InChI: InChI=1S/C11H11NO2/c1-7-5-9-6-8(11(13)14-2)3-4-10(9)12-7/h3-6,12H,1-2H3
• InChIKey: WBTQQYISPCCLIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-methyl-1H-indole-5-carboxylate
• IUPAC Traditional name: methyl 2-methyl-1H-indole-5-carboxylate
• Synonyms: methyl 2-methyl-1H-indole-5-carboxylate

Database IDs

• CAS Number: 57663-18-0

CALCULATED PROPERTIES

• Acid pKa: 15.844993
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.275046
• LogD (pH = 7.4): 2.275046
• Log P: 2.275046
• Molar Refractivity: 54.3195 cm^3
• Polarizability: 21.72319 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%