methyl 2-methyl-1H-indole-3-carboxylate

• ChemBase ID: 180525
• Molecular Formular: C11H11NO2
• Molecular Mass: 189.21054
• Monoisotopic Mass: 189.0789786
• SMILES: [nH]1c(c(c2ccccc12)C(=O)OC)C
• Canonical SMILES: COC(=O)c1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C11H11NO2/c1-7-10(11(13)14-2)8-5-3-4-6-9(8)12-7/h3-6,12H,1-2H3
• InChIKey: WQBPRTUBQKFRKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-methyl-1H-indole-3-carboxylate
• IUPAC Traditional name: methyl 2-methyl-1H-indole-3-carboxylate
• Synonyms: 2-Methyl-1H-indole-3-carboxylic acid methyl ester

Database IDs

• CAS Number: CHH14033
• PubChem SID: 164236435
• PubChem CID: 594174

CALCULATED PROPERTIES

• Acid pKa: 12.492417
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.275046
• LogD (pH = 7.4): 2.275043
• Log P: 2.275046
• Molar Refractivity: 54.3195 cm^3
• Polarizability: 21.733114 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true