ethyl 3-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-2-carboxylate

• ChemBase ID: 239486
• Molecular Formular: C12H15NO3
• Molecular Mass: 221.2524
• Monoisotopic Mass: 221.10519335
• SMILES: c1(c(c2c([nH]1)CCCC2=O)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c2c(c1C)C(=O)CCC2
• InChI: InChI=1S/C12H15NO3/c1-3-16-12(15)11-7(2)10-8(13-11)5-4-6-9(10)14/h13H,3-6H2,1-2H3
• InChIKey: VQLLFMATRGJDCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-2-carboxylate
• IUPAC Traditional name: ethyl 3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
• Synonyms: ethyl 3-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-2-carboxylate

Database IDs

• CAS Number: 7272-58-4
• MDL Number: MFCD00715541
• PubChem SID: 164295396
• PubChem CID: 23697

CALCULATED PROPERTIES

• Acid pKa: 10.446994
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9188056
• LogD (pH = 7.4): 1.918468
• Log P: 1.9188099
• Molar Refractivity: 60.8096 cm^3
• Polarizability: 22.785381 Å^3
• Polar Surface Area: 59.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 2.32

Product Information

• Purity: 95%