ethyl 2,3-dimethyl-1H-indole-4-carboxylate

• ChemBase ID: 59000
• Molecular Formular: C13H15NO2
• Molecular Mass: 217.2637
• Monoisotopic Mass: 217.11027873
• SMILES: c1ccc(c2c1[nH]c(c2C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cccc2c1c(C)c([nH]2)C
• InChI: InChI=1S/C13H15NO2/c1-4-16-13(15)10-6-5-7-11-12(10)8(2)9(3)14-11/h5-7,14H,4H2,1-3H3
• InChIKey: VVRLKZYNHIHXGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,3-dimethyl-1H-indole-4-carboxylate
• IUPAC Traditional name: ethyl 2,3-dimethyl-1H-indole-4-carboxylate
• Synonyms: Ethyl 2,3-dimethyl-1H-indole-4-carboxylate

Database IDs

• MDL Number: MFCD16618493
• PubChem SID: 162063763
• PubChem CID: 51342124

CALCULATED PROPERTIES

• Acid pKa: 15.656994
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1452754
• LogD (pH = 7.4): 3.1452754
• Log P: 3.1452754
• Molar Refractivity: 64.1093 cm^3
• Polarizability: 25.340496 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