methyl 7-methyl-1H-indole-3-carboxylate

• ChemBase ID: 287017
• Molecular Formular: C11H11NO2
• Molecular Mass: 189.21054
• Monoisotopic Mass: 189.0789786
• SMILES: O=C(c1c[nH]c2c1cccc2C)OC
• Canonical SMILES: COC(=O)c1c[nH]c2c1cccc2C
• InChI: InChI=1S/C11H11NO2/c1-7-4-3-5-8-9(11(13)14-2)6-12-10(7)8/h3-6,12H,1-2H3
• InChIKey: HLZWIKXFFYPHRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 7-methyl-1H-indole-3-carboxylate
• IUPAC Traditional name: methyl 7-methyl-1H-indole-3-carboxylate
• Synonyms: Methyl 7-methyl-1H-indole-3-carboxylate

Database IDs

• CAS Number: 773134-49-9
• PubChem SID: 180672548
• PubChem CID: 46311165

CALCULATED PROPERTIES

• Acid pKa: 12.506281
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.588906
• LogD (pH = 7.4): 2.588903
• Log P: 2.588906
• Molar Refractivity: 54.211 cm^3
• Polarizability: 21.7347 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%