ethyl 4,6-dimethyl-1H-indole-2-carboxylate

• ChemBase ID: 268549
• Molecular Formular: C13H15NO2
• Molecular Mass: 217.2637
• Monoisotopic Mass: 217.11027873
• SMILES: c1([nH]c2c(c1)c(cc(c2)C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc2c([nH]1)cc(cc2C)C
• InChI: InChI=1S/C13H15NO2/c1-4-16-13(15)12-7-10-9(3)5-8(2)6-11(10)14-12/h5-7,14H,4H2,1-3H3
• InChIKey: MMFBMAHZFBCFMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4,6-dimethyl-1H-indole-2-carboxylate
• IUPAC Traditional name: ethyl 4,6-dimethyl-1H-indole-2-carboxylate
• Synonyms: ethyl 4,6-dimethyl-1H-indole-2-carboxylate

Database IDs

• MDL Number: MFCD04966970
• PubChem SID: 164324459
• PubChem CID: 4714990

CALCULATED PROPERTIES

• Acid pKa: 11.8678465
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.3791366
• LogD (pH = 7.4): 3.3791237
• Log P: 3.3791366
• Molar Refractivity: 63.8783 cm^3
• Polarizability: 25.344398 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 4.036

Product Information

• Purity: 95%