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    CAS 122188-02-7

    BUILDING BLOCK

    MARKET PLACE

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 122188-02-7, Etodolac, methylated, 1,8-diethyl-1,3,4,9-tetrahydro-pyrano[3,4-b]indole-1-acetic acid methyl ester, Methyl 2-(1,8-diethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl)acetate, Methyl 2-(1,8-diethyl-4,9-dihydro-3h-pyrano[3,4-b]indol-1-yl)acetate, Pyrano[3,4-b]indole-1-acetic acid, 1,8-diethyl-1,3,4,9-tetrahydro-, methyl ester
    Molecular Formula
    C18H23NO3
    Molecular Weight
    301.4  g/mol
    InChI Key
    CRRWJZHQYUTACF-UHFFFAOYSA-N
    FDA UNII
    9ZJE4H85SV
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    methyl 2-(1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate
    2.1.2 InChI
    InChI=1S/C18H23NO3/c1-4-12-7-6-8-13-14-9-10-22-18(5-2,11-15(20)21-3)17(14)19-16(12)13/h6-8,19H,4-5,9-11H2,1-3H3
    2.1.3 InChI Key
    CRRWJZHQYUTACF-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCC1=C2C(=CC=C1)C3=C(N2)C(OCC3)(CC)CC(=O)OC
    2.2 Other Identifiers
    2.2.1 UNII
    9ZJE4H85SV
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 122188-02-7

    2. Etodolac, Methylated

    3. 1,8-diethyl-1,3,4,9-tetrahydro-pyrano[3,4-b]indole-1-acetic Acid Methyl Ester

    4. Methyl 2-(1,8-diethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl)acetate

    5. Methyl 2-(1,8-diethyl-4,9-dihydro-3h-pyrano[3,4-b]indol-1-yl)acetate

    6. Pyrano[3,4-b]indole-1-acetic Acid, 1,8-diethyl-1,3,4,9-tetrahydro-, Methyl Ester

    7. 9zje4h85sv

    8. Etodolac Impurity K [ep Impurity]

    9. Methyl 2-(1,8-diethyl-1,3,4,9-tetrahydropyrano(3,4-b)indol-1-yl)acetate

    10. Methyl ((1rs)-1,8-diethyl-1,3,4,9-tetrahydropyrano(3,4-b)indol-1-yl)acetate

    11. Pyrano(3,4-b)indole-1-acetic Acid, 1,8-diethyl-1,3,4,9-tetrahydro-, Methyl Ester

    12. Methyl 2-[(1rs)-1,8-diethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl]acetate (etodolac Methyl Ester)

    13. Etodolac Impurity K

    14. Etodolacmethylester

    15. Rac-etodolac Methyl Ester

    16. Unii-9zje4h85sv

    17. Schembl6629123

    18. Dtxsid60881392

    19. Mfcd02684434

    20. Akos015895577

    21. Methyl2-(1,8-diethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl)acetate

    22. Ac-4237

    23. Ac-7752

    24. Bs-42122

    25. Db-015609

    26. Ft-0642978

    27. Ft-0655516

    28. 880e315

    29. A804854

    30. Q-201100

    31. Methyl1,8-diethyl-1,3,4,9-tetrahydropyrano[3,4-b]indole-1-acetate

    32. Methyl 1,8-diethyl-1,3,4,9-tetrahydropyrano (3,4-b)-indole-1-acetate

    33. Methyl 1,8-diethyl-1,3,4,9-tetrahydropyrano(3,4-b)-indole-1-acetate

    34. Methyl 2-(1,8-diethyl-4,9-dihydro-3h-pyrano[3,4-b]indol-1-yl)ethanoate

    35. 1,8-diethyl-1,3,4,9-tetrahydro-pyrano [3,4-b] Indole-1-acetic Acid Methyl Ester

    36. 1,8-diethyl-1,3,4,9-tetrahydropyrano-3,4-$b-indole-1-acetic Acid Methyl Ester

    37. 2-(1,8-diethyl-4,9-dihydro-3h-pyrano[3,4-b]indol-1-yl)acetic Acid Methyl Ester

    2.4 Create Date
    2005-03-27
    3 Chemical and Physical Properties
    Molecular Weight 301.4 g/mol
    Molecular Formula C18H23NO3
    XLogP33.1
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count5
    Exact Mass301.16779360 g/mol
    Monoisotopic Mass301.16779360 g/mol
    Topological Polar Surface Area51.3 Ų
    Heavy Atom Count22
    Formal Charge0
    Complexity413
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1