ethyl 1-methyl-1H-indole-2-carboxylate

• ChemBase ID: 813607
• Molecular Formular: C12H13NO2
• Molecular Mass: 203.23712
• Monoisotopic Mass: 203.09462866
• SMILES: c1(cc2ccccc2n1C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc2c(n1C)cccc2
• InChI: InChI=1S/C12H13NO2/c1-3-15-12(14)11-8-9-6-4-5-7-10(9)13(11)2/h4-8H,3H2,1-2H3
• InChIKey: FRLLPWADCHCBBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-methyl-1H-indole-2-carboxylate
• IUPAC Traditional name: ethyl 1-methylindole-2-carboxylate
• Synonyms: 1-METHYLINDOLE-2-CARBOXYLIC ACID ETHYL ESTER

Database IDs

• CAS Number: 18450-24-3

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.57597
• LogD (pH = 7.4): 2.57597
• Log P: 2.57597
• Molar Refractivity: 58.6926 cm^3
• Polarizability: 23.57699 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%