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

• ChemBase ID: 291079
• Molecular Formular: C11H11NO2
• Molecular Mass: 189.21054
• Monoisotopic Mass: 189.0789786
• SMILES: O=C(c1cc2c(n(C)cc2)cc1)OC
• Canonical SMILES: COC(=O)c1ccc2c(c1)ccn2C
• InChI: InChI=1S/C11H11NO2/c1-12-6-5-8-7-9(11(13)14-2)3-4-10(8)12/h3-7H,1-2H3
• InChIKey: VJJMGOYLSMSMCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 128742-76-7
• PubChem SID: 180676610
• PubChem CID: 10679201

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.299161
• LogD (pH = 7.4): 2.299161
• Log P: 2.299161
• Molar Refractivity: 54.0665 cm^3
• Polarizability: 21.721756 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%