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    CAS 163521-09-3

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    CAS 163521-09-3
    Also known as: 163521-09-3, Ethyl 5-(4-(4-(5-cyano-1h-indol-3-yl)butyl)piperazin-1-yl)benzofuran-2-carboxylate dihydrochloride, Ethyl 5-[4-[4-(5-cyano-1h-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxylate;dihydrochloride, Bcp16956, Cs-m1364, Akos025401857
    Molecular Formula
    C28H32Cl2N4O3
    Molecular Weight
    543.5  g/mol
    InChI Key
    IUIWYNHWHWFSDU-UHFFFAOYSA-N
    1 2D Structure

    CAS 163521-09-3

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    ethyl 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxylate;dihydrochloride
    2.1.2 InChI
    InChI=1S/C28H30N4O3.2ClH/c1-2-34-28(33)27-17-22-16-23(7-9-26(22)35-27)32-13-11-31(12-14-32)10-4-3-5-21-19-30-25-8-6-20(18-29)15-24(21)25;;/h6-9,15-17,19,30H,2-5,10-14H2,1H3;2*1H
    2.1.3 InChI Key
    IUIWYNHWHWFSDU-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCOC(=O)C1=CC2=C(O1)C=CC(=C2)N3CCN(CC3)CCCCC4=CNC5=C4C=C(C=C5)C#N.Cl.Cl
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 163521-09-3

    2. Ethyl 5-(4-(4-(5-cyano-1h-indol-3-yl)butyl)piperazin-1-yl)benzofuran-2-carboxylate Dihydrochloride

    3. Ethyl 5-[4-[4-(5-cyano-1h-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxylate;dihydrochloride

    4. Bcp16956

    5. Cs-m1364

    6. Akos025401857

    7. 2-benzofurancarboxylic Acid, 5-[4-[4-(5-cyano-1h-indol-3-yl)butyl]-1-piperazinyl]-, Ethyl Ester, Hydrochloride (1:2)

    8. Ac-26404

    9. Cs-13882

    10. Db-085862

    11. 5-[4-[4-(5-cyano-1h-indol-3-yl)butyl]-1-piperazinyl]-2-benzofurancarboxylic Acid Ethyl Ester Hydrochloride

    12. Ethyl 5-(4-(4-(5-cyano-1h-indol-3-yl)butyl)piperazin-1-yl)benzofuran-2-carboxylate 2hcl

    13. Ethyl5-(4-(4-(5-cyano-1h-indol-3-yl)butyl)piperazin-1-yl)benzofuran-2-carboxylatedihydrochloride

    2.3 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 543.5 g/mol
    Molecular Formula C28H32Cl2N4O3
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count9
    Exact Mass542.1851463 g/mol
    Monoisotopic Mass542.1851463 g/mol
    Topological Polar Surface Area85.5 Ų
    Heavy Atom Count37
    Formal Charge0
    Complexity761
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count3
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