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    Chemistry

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    Also known as: Schembl21175425, 2212021-81-1
    Molecular Formula
    C28H31N3O2
    Molecular Weight
    441.6  g/mol
    InChI Key
    DZSJXRCRGWPYKC-BDHWGLMFSA-N
    CAS 2212021-81-1
    1 2D Structure

    CAS 2212021-81-1

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    1-[(1S,2S)-1-cyano-2-methylcyclopropyl]-5-[(4S)-2,2-dimethyloxan-4-yl]-N-methyl-N-phenylindole-2-carboxamide
    2.1.2 InChI
    InChI=1S/C28H31N3O2/c1-19-16-28(19,18-29)31-24-11-10-20(21-12-13-33-27(2,3)17-21)14-22(24)15-25(31)26(32)30(4)23-8-6-5-7-9-23/h5-11,14-15,19,21H,12-13,16-17H2,1-4H3/t19-,21-,28+/m0/s1
    2.1.3 InChI Key
    DZSJXRCRGWPYKC-BDHWGLMFSA-N
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Schembl21175425

    2. 2212021-81-1

    2.3 Create Date
    2019-11-02
    3 Chemical and Physical Properties
    Molecular Weight 441.6 g/mol
    Molecular Formula C28H31N3O2
    XLogP35
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count4
    Exact Mass Da
    Monoisotopic Mass Da
    Topological Polar Surface Area58.3
    Heavy Atom Count33
    Formal Charge0
    Complexity796
    Isotope Atom Count0
    Defined Atom Stereocenter Count3
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

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