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

• ChemBase ID: 54772
• Molecular Formular: C14H19NO3
• Molecular Mass: 249.30556
• Monoisotopic Mass: 249.13649347
• SMILES: c12c(c([nH]c1CC(CC2=O)(C)C)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)c1[nH]c2c(c1C)C(=O)CC(C2)(C)C
• InChI: InChI=1S/C14H19NO3/c1-5-18-13(17)12-8(2)11-9(15-12)6-14(3,4)7-10(11)16/h15H,5-7H2,1-4H3
• InChIKey: NSZWVSKVSFAGFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 37711-24-3
• MDL Number: MFCD06358659
• PubChem SID: 162059535
• PubChem CID: 2517706

CALCULATED PROPERTIES

• Acid pKa: 10.429932
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5058715
• LogD (pH = 7.4): 2.5055206
• Log P: 2.505876
• Molar Refractivity: 69.8333 cm^3
• Polarizability: 26.455626 Å^3
• Polar Surface Area: 59.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160 - 162°C
• Hydrophobicity(logP): 3.358

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%