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    CAS 1256584-78-7

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    CAS 1256584-78-7
    Also known as: 1256584-78-7, 6-cyano-2-[1-[4-ethyl-3-[4-(4-morpholinyl)-1-piperidinyl]phenyl]-1-methylethyl]-1h-indole-3-carboxylic acid, 6-cyano-2-[2-[4-ethyl-3-(4-morpholin-4-ylpiperidin-1-yl)phenyl]propan-2-yl]-1h-indole-3-carboxylic acid, Schembl898597, Amy3287, Dtxsid601109770
    Molecular Formula
    C30H36N4O3
    Molecular Weight
    500.6  g/mol
    InChI Key
    FNWCKBDSBRNQIL-UHFFFAOYSA-N
    1 2D Structure

    CAS 1256584-78-7

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    6-cyano-2-[2-[4-ethyl-3-(4-morpholin-4-ylpiperidin-1-yl)phenyl]propan-2-yl]-1H-indole-3-carboxylic acid
    2.1.2 InChI
    InChI=1S/C30H36N4O3/c1-4-21-6-7-22(18-26(21)34-11-9-23(10-12-34)33-13-15-37-16-14-33)30(2,3)28-27(29(35)36)24-8-5-20(19-31)17-25(24)32-28/h5-8,17-18,23,32H,4,9-16H2,1-3H3,(H,35,36)
    2.1.3 InChI Key
    FNWCKBDSBRNQIL-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCC1=C(C=C(C=C1)C(C)(C)C2=C(C3=C(N2)C=C(C=C3)C#N)C(=O)O)N4CCC(CC4)N5CCOCC5
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 1256584-78-7

    2. 6-cyano-2-[1-[4-ethyl-3-[4-(4-morpholinyl)-1-piperidinyl]phenyl]-1-methylethyl]-1h-indole-3-carboxylic Acid

    3. 6-cyano-2-[2-[4-ethyl-3-(4-morpholin-4-ylpiperidin-1-yl)phenyl]propan-2-yl]-1h-indole-3-carboxylic Acid

    4. Schembl898597

    5. Amy3287

    6. Dtxsid601109770

    7. Ac-30653

    8. Db-108083

    9. N17047

    10. 6-cyano-2-(2-(4-ethyl-3-(4-morpholin-4-yl-piperidin-1-yl)phenyl)propan-2-yl)-1h-indole-3-carboxylic Acid

    11. 6-cyano-2-[2-[4-ethyl-3-(4-morpholinopiperidine-1-yl)phenyl]propane-2-yl]-1h-indole-3-carboxylic Acid

    2.3 Create Date
    2012-11-30
    3 Chemical and Physical Properties
    Molecular Weight 500.6 g/mol
    Molecular Formula C30H36N4O3
    XLogP33
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count6
    Exact Mass500.27874102 g/mol
    Monoisotopic Mass500.27874102 g/mol
    Topological Polar Surface Area92.6 Ų
    Heavy Atom Count37
    Formal Charge0
    Complexity841
    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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