methyl 7-methyl-1H-indole-5-carboxylate

• ChemBase ID: 795962
• Molecular Formular: C11H11NO2
• Molecular Mass: 189.21054
• Monoisotopic Mass: 189.0789786
• SMILES: c1cc2cc(cc(c2[nH]1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(C)c2c(c1)cc[nH]2
• InChI: InChI=1S/C11H11NO2/c1-7-5-9(11(13)14-2)6-8-3-4-12-10(7)8/h3-6,12H,1-2H3
• InChIKey: MGOHUBDYDVDLNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 7-methyl-1H-indole-5-carboxylate
• IUPAC Traditional name: methyl 7-methyl-1H-indole-5-carboxylate
• Synonyms: methyl 7-methyl-1H-indole-5-carboxylate

Database IDs

• CAS Number: 180624-25-3

CALCULATED PROPERTIES

• Acid pKa: 16.027506
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.588906
• LogD (pH = 7.4): 2.588906
• Log P: 2.588906
• Molar Refractivity: 54.211 cm^3
• Polarizability: 21.725609 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%