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    Also known as: 877170-76-8, Tert-butyl 4-oxo-6,7-dihydro-5h-indole-1-carboxylate, 4,5,6,7-tetrahydro-4-oxo-1h-indole-1-carboxylic acid 1,1-dimethylethyl ester, Tert-butyl 4-oxo-4,5,6,7-tetrahydroindole-1-carboxylate, 1-boc-6,7-dihydro-1h-indol-4(5h)-one, Schembl1692228
    Molecular Formula
    C13H17NO3
    Molecular Weight
    235.28  g/mol
    InChI Key
    XRYXQDYFSBOZFJ-UHFFFAOYSA-N
    CAS 877170-76-8
    1 2D Structure

    CAS 877170-76-8

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    tert-butyl 4-oxo-6,7-dihydro-5H-indole-1-carboxylate
    2.1.2 InChI
    InChI=1S/C13H17NO3/c1-13(2,3)17-12(16)14-8-7-9-10(14)5-4-6-11(9)15/h7-8H,4-6H2,1-3H3
    2.1.3 InChI Key
    XRYXQDYFSBOZFJ-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC(C)(C)OC(=O)N1C=CC2=C1CCCC2=O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 877170-76-8

    2. Tert-butyl 4-oxo-6,7-dihydro-5h-indole-1-carboxylate

    3. 4,5,6,7-tetrahydro-4-oxo-1h-indole-1-carboxylic Acid 1,1-dimethylethyl Ester

    4. Tert-butyl 4-oxo-4,5,6,7-tetrahydroindole-1-carboxylate

    5. 1-boc-6,7-dihydro-1h-indol-4(5h)-one

    6. Schembl1692228

    7. Dtxsid00701727

    8. Xryxqdyfsbozfj-uhfffaoysa-n

    9. Ckb17076

    10. Cs-m3342

    11. Mfcd19440919

    12. Akos024463276

    13. Cs-15012

    14. Sy347242

    15. Db-353053

    16. En300-6478539

    17. Z1508715278

    18. Tert-butyl 4,5,6,7-tetrahydro-4-oxoindole-1-carboxylate

    19. Tert-butyl4-oxo-4,5,6,7-tetrahydro-1h-indole-1-carboxylate

    20. 1,5,6,7-tetrahydro-indol-4-one-1-carboxylic Acid Tert-butyl Ester

    2.3 Create Date
    2011-10-30
    3 Chemical and Physical Properties
    Molecular Weight 235.28 g/mol
    Molecular Formula C13H17NO3
    XLogP32.1
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count2
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area48.3
    Heavy Atom Count17
    Formal Charge0
    Complexity332
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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