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    CAS 676326-36-6

    BUILDING BLOCK

    PharmaCompass
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    2D Structure
    Also known as: 676326-36-6, Methyl 1-acetyl-2-oxo-3h-indole-6-carboxylate, Aw3vk66xeb, 1h-indole-6-carboxylic acid, 1-acetyl-2,3-dihydro-2-oxo-, methyl ester, Mfcd18251630, Methyl 1-acetyl-2,3-dihydro-2-oxo-1h-indole-6-carboxylate
    Molecular Formula
    C12H11NO4
    Molecular Weight
    233.22  g/mol
    InChI Key
    QIMXPFXIAXDPBS-UHFFFAOYSA-N
    FDA UNII
    AW3VK66XEB
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    methyl 1-acetyl-2-oxo-3H-indole-6-carboxylate
    2.1.2 InChI
    InChI=1S/C12H11NO4/c1-7(14)13-10-5-9(12(16)17-2)4-3-8(10)6-11(13)15/h3-5H,6H2,1-2H3
    2.1.3 InChI Key
    QIMXPFXIAXDPBS-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC(=O)N1C(=O)CC2=C1C=C(C=C2)C(=O)OC
    2.2 Other Identifiers
    2.2.1 UNII
    AW3VK66XEB
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 676326-36-6

    2. Methyl 1-acetyl-2-oxo-3h-indole-6-carboxylate

    3. Aw3vk66xeb

    4. 1h-indole-6-carboxylic Acid, 1-acetyl-2,3-dihydro-2-oxo-, Methyl Ester

    5. Mfcd18251630

    6. Methyl 1-acetyl-2,3-dihydro-2-oxo-1h-indole-6-carboxylate

    7. Methyl 1-acetyl-2-oxo-2,3-dihydro-1h-indole-6-carboxylate

    8. Unii-aw3vk66xeb

    9. Amy282

    10. Schembl2572591

    11. Dtxsid60657817

    12. Bcb32636

    13. Bcp24932

    14. Cs-m2961

    15. Zinc69593753

    16. Akos025401746

    17. Sb65594

    18. 1-acetyl-6-methoxycarbonyl-2-indolinone

    19. Ac-25072

    20. As-66028

    21. Da-17163

    22. Sy188374

    23. Methyl1-acetyl-2-oxoindoline-6-carboxylate

    24. Ft-0707425

    25. 1-acetyl-2,3-dihydro-2-oxo-1h-indole-6-carboxylic Acid Methyl Ester

    26. 1-acetyl-2-oxo-2,3-dihydro-1h-indole-6-carboxylic Acid Methyl Ester

    2.4 Create Date
    2009-09-14
    3 Chemical and Physical Properties
    Molecular Weight 233.22 g/mol
    Molecular Formula C12H11NO4
    XLogP30.6
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count2
    Exact Mass233.06880783 g/mol
    Monoisotopic Mass233.06880783 g/mol
    Topological Polar Surface Area63.7 Ų
    Heavy Atom Count17
    Formal Charge0
    Complexity366
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1