methyl 4,7-dimethyl-1H-indole-2-carboxylate

• ChemBase ID: 88708
• Molecular Formular: C12H13NO2
• Molecular Mass: 203.23712
• Monoisotopic Mass: 203.09462866
• SMILES: [nH]1c2c(c(ccc2C)C)cc1C(=O)OC
• Canonical SMILES: COC(=O)c1cc2c([nH]1)c(C)ccc2C
• InChI: InChI=1S/C12H13NO2/c1-7-4-5-8(2)11-9(7)6-10(13-11)12(14)15-3/h4-6,13H,1-3H3
• InChIKey: YZQUXXYSYNUUGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4,7-dimethyl-1H-indole-2-carboxylate
• IUPAC Traditional name: methyl 4,7-dimethyl-1H-indole-2-carboxylate
• Synonyms: 4,7-Dimethyl-1H-indole-2-carboxylic acid methyl ester; Methyl 4,7-dimethyl-1H-indole-2-carboxylate

Database IDs

• PubChem SID: 162104674
• PubChem CID: 4714976

CALCULATED PROPERTIES

• Acid pKa: 11.978362
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0223286
• LogD (pH = 7.4): 3.0223186
• Log P: 3.0223286
• Molar Refractivity: 59.1297 cm^3
• Polarizability: 23.500263 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant