methyl 2,3-dimethyl-1H-indole-5-carboxylate

• ChemBase ID: 288927
• Molecular Formular: C12H13NO2
• Molecular Mass: 203.23712
• Monoisotopic Mass: 203.09462866
• SMILES: COC(=O)c1cc2c([nH]c(C)c2C)cc1
• Canonical SMILES: COC(=O)c1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C12H13NO2/c1-7-8(2)13-11-5-4-9(6-10(7)11)12(14)15-3/h4-6,13H,1-3H3
• InChIKey: NFVUZOSPLNRNFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,3-dimethyl-1H-indole-5-carboxylate
• IUPAC Traditional name: methyl 2,3-dimethyl-1H-indole-5-carboxylate
• Synonyms: Methyl 2,3-dimethyl-1H-indole-5-carboxylate

Database IDs

• CAS Number: 21987-27-9
• PubChem SID: 180674458
• PubChem CID: 11344717

CALCULATED PROPERTIES

• Acid pKa: 16.897108
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7884674
• LogD (pH = 7.4): 2.7884674
• Log P: 2.7884674
• Molar Refractivity: 59.3607 cm^3
• Polarizability: 23.488983 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%