methyl 6-methyl-1H-indole-2-carboxylate

• ChemBase ID: 35954
• Molecular Formular: C11H11NO2
• Molecular Mass: 189.21054
• Monoisotopic Mass: 189.0789786
• SMILES: c1c(cc2[nH]c(cc2c1)C(=O)OC)C
• Canonical SMILES: COC(=O)c1cc2c([nH]1)cc(cc2)C
• InChI: InChI=1S/C11H11NO2/c1-7-3-4-8-6-10(11(13)14-2)12-9(8)5-7/h3-6,12H,1-2H3
• InChIKey: UYJKPZLQOCBHOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-methyl-1H-indole-2-carboxylate
• IUPAC Traditional name: methyl 6-methyl-1H-indole-2-carboxylate
• Synonyms: Methyl 6-methyl-1H-indole-2-carboxylate

Database IDs

• MDL Number: MFCD06653197
• PubChem SID: 160999261
• PubChem CID: 4715128

CALCULATED PROPERTIES

• Acid pKa: 11.473365
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5089068
• LogD (pH = 7.4): 2.5088751
• Log P: 2.5089073
• Molar Refractivity: 54.0885 cm^3
• Polarizability: 21.733492 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131 - 133°C
• Hydrophobicity(logP): 3.008

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%