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

• ChemBase ID: 113213
• Molecular Formular: C13H15NO2
• Molecular Mass: 217.2637
• Monoisotopic Mass: 217.11027873
• SMILES: [nH]1c(c(c2c1ccc(c2)C(=O)OCC)C)C
• Canonical SMILES: CCOC(=O)c1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C13H15NO2/c1-4-16-13(15)10-5-6-12-11(7-10)8(2)9(3)14-12/h5-7,14H,4H2,1-3H3
• InChIKey: VQDRHZVLRCGSFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 21523-62-6
• MDL Number: MFCD00458330
• PubChem SID: 162097884
• PubChem CID: 612460

CALCULATED PROPERTIES

• Acid pKa: 16.895351
• 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: 25.33451 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.147

Product Information

• Purity: 95+%