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

• ChemBase ID: 816257
• Molecular Formular: C11H11NO3
• Molecular Mass: 205.20994
• Monoisotopic Mass: 205.07389322
• SMILES: c1(cc2cc(ccc2[nH]1)OC)C(=O)OC
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)C(=O)OC
• InChI: InChI=1S/C11H11NO3/c1-14-8-3-4-9-7(5-8)6-10(12-9)11(13)15-2/h3-6,12H,1-2H3
• InChIKey: OXXJVMUTSUYQBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-methoxy-1H-indole-2-carboxylate
• IUPAC Traditional name: methyl 5-methoxy-1H-indole-2-carboxylate
• Synonyms: 5-METHOXY-1H-INDOLE-2-CARBOXYLIC ACID METHYL ESTER

Database IDs

• CAS Number: 67929-86-6

CALCULATED PROPERTIES

• Acid pKa: 11.588606
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8378143
• LogD (pH = 7.4): 1.8377899
• Log P: 1.8378147
• Molar Refractivity: 55.5105 cm^3
• Polarizability: 22.474543 Å^3
• Polar Surface Area: 51.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%