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

• ChemBase ID: 245311
• Molecular Formular: C11H11NO2
• Molecular Mass: 189.21054
• Monoisotopic Mass: 189.0789786
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)OC
• Canonical SMILES: COC(=O)c1cc2c(n1C)cccc2
• InChI: InChI=1S/C11H11NO2/c1-12-9-6-4-3-5-8(9)7-10(12)11(13)14-2/h3-7H,1-2H3
• InChIKey: PEHJJMYCHVPFCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00455976
• PubChem SID: 164301221
• PubChem CID: 258548

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.219162
• LogD (pH = 7.4): 2.219162
• Log P: 2.219162
• Molar Refractivity: 53.944 cm^3
• Polarizability: 21.731482 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71°C
• Hydrophobicity(logP): 2.669

Product Information

• Purity: 95%