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

• ChemBase ID: 38182
• Molecular Formular: C13H15NO2
• Molecular Mass: 217.2637
• Monoisotopic Mass: 217.11027873
• SMILES: c1(ccc2c(c1)c(c([nH]2)C(=O)OCC)C)C
• Canonical SMILES: CCOC(=O)c1[nH]c2c(c1C)cc(cc2)C
• InChI: InChI=1S/C13H15NO2/c1-4-16-13(15)12-9(3)10-7-8(2)5-6-11(10)14-12/h5-7,14H,4H2,1-3H3
• InChIKey: SOBSEOUZZDHRIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00454154
• PubChem SID: 161001489
• PubChem CID: 5111582

CALCULATED PROPERTIES

• Acid pKa: 12.713226
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.3791366
• LogD (pH = 7.4): 3.379135
• Log P: 3.3791366
• Molar Refractivity: 63.8783 cm^3
• Polarizability: 25.345736 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false