3-ethyl-2-methyl-4,5,6,7-tetrahydro-1H-indol-4-one

• ChemBase ID: 168759
• Molecular Formular: C11H15NO
• Molecular Mass: 177.2429
• Monoisotopic Mass: 177.11536411
• SMILES: C1CC(=O)c2c(C1)[nH]c(c2CC)C
• Canonical SMILES: CCc1c(C)[nH]c2c1C(=O)CCC2
• InChI: InChI=1S/C11H15NO/c1-3-8-7(2)12-9-5-4-6-10(13)11(8)9/h12H,3-6H2,1-2H3
• InChIKey: RZUQNFAPFIHYCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-2-methyl-4,5,6,7-tetrahydro-1H-indol-4-one
• IUPAC Traditional name: 3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-one
• Synonyms: 2-Methyl-3-ethyl-4-oxo-4,5,6,7-tetrahydroindole; NSC 136938; 3-Ethyl-1,5,6,7-tetrahydro-2-methyl-4H-indol-4-one

Database IDs

• CAS Number: 6116-76-3
• PubChem SID: 162262891
• PubChem CID: 80204

CALCULATED PROPERTIES

• Acid pKa: 15.479496
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2826538
• LogD (pH = 7.4): 2.2826538
• Log P: 2.2826538
• Molar Refractivity: 53.9089 cm^3
• Polarizability: 20.094488 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - E926290

Molindone intermediate.

REFERENCES

• Masaguer, C., et al.: Chem. Pharm. Bull., 47, 621 (1999)
• Wu, S., et al.: Bioorg. Med. Chem. Lett., 16, 5859 (1999)