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    CAS 239463-85-5

    BUILDING BLOCK

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    2D Structure
    Also known as: 239463-85-5, 5-[(2r)-2-aminopropyl]-1-[3-(benzoyloxy)propyl]-2,3-dihydro-1h-indole-7-carbonitrile (2r,3r)-2,3-dihydroxybutanedioate, 3-[5-[(2r)-2-aminopropyl]-7-cyano-2,3-dihydroindol-1-yl]propyl benzoate;(2r,3r)-2,3-dihydroxybutanedioic acid, 5-[(2r)-2-aminopropyl]-1-[3-(benzoyloxy)propyl]-2,3-dihydro-1h-indole-7-carbonitrile(2r,3r)-2,3-dihydroxybutanendioate, 5-[(2r)-2-aminopropyl]-1-[3-(benzoyloxy)propyl]-2,3-dihydro-1h-indole-7-carbonitrile (2r,3r)-2,3-dih, 5-[(2r)-2-aminopropyl]-1-[3-(benzoyloxy)propyl]-2,3-dihydro-7-carbonitrile-1h-indole(2r,3r)-2,3-dihydroxybutanedioat
    Molecular Formula
    C26H31N3O8
    Molecular Weight
    513.5  g/mol
    InChI Key
    KYUCVOVGODORNE-NUFNRNBZSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3-[5-[(2R)-2-aminopropyl]-7-cyano-2,3-dihydroindol-1-yl]propyl benzoate;(2R,3R)-2,3-dihydroxybutanedioic acid
    2.1.2 InChI
    InChI=1S/C22H25N3O2.C4H6O6/c1-16(24)12-17-13-19-8-10-25(21(19)20(14-17)15-23)9-5-11-27-22(26)18-6-3-2-4-7-18;5-1(3(7)8)2(6)4(9)10/h2-4,6-7,13-14,16H,5,8-12,24H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t16-;1-,2-/m11/s1
    2.1.3 InChI Key
    KYUCVOVGODORNE-NUFNRNBZSA-N
    2.1.4 Canonical SMILES
    CC(CC1=CC2=C(C(=C1)C#N)N(CC2)CCCOC(=O)C3=CC=CC=C3)N.C(C(C(=O)O)O)(C(=O)O)O
    2.1.5 Isomeric SMILES
    C[C@H](CC1=CC2=C(C(=C1)C#N)N(CC2)CCCOC(=O)C3=CC=CC=C3)N.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 239463-85-5

    2. 5-[(2r)-2-aminopropyl]-1-[3-(benzoyloxy)propyl]-2,3-dihydro-1h-indole-7-carbonitrile (2r,3r)-2,3-dihydroxybutanedioate

    3. 3-[5-[(2r)-2-aminopropyl]-7-cyano-2,3-dihydroindol-1-yl]propyl Benzoate;(2r,3r)-2,3-dihydroxybutanedioic Acid

    4. 5-[(2r)-2-aminopropyl]-1-[3-(benzoyloxy)propyl]-2,3-dihydro-1h-indole-7-carbonitrile(2r,3r)-2,3-dihydroxybutanendioate

    5. 5-[(2r)-2-aminopropyl]-1-[3-(benzoyloxy)propyl]-2,3-dihydro-1h-indole-7-carbonitrile (2r,3r)-2,3-dih

    6. 5-[(2r)-2-aminopropyl]-1-[3-(benzoyloxy)propyl]-2,3-dihydro-7-carbonitrile-1h-indole(2r,3r)-2,3-dihydroxybutanedioat

    7. (r)-3-(5-(2-aminopropyl)-7-cyanoindolin-1-yl)propyl-benzoate (2r,3r)-2,3-dihydroxysuccinate

    8. Schembl6595413

    9. Dtxsid00668240

    10. Cs-m1430

    11. Mfcd16038449

    12. Akos015895766

    13. 3-[5-[(2r)-2-aminopropyl]-7-cyano-2,3-dihydroindol-1-yl]propyl Benzoate,(2r,3r)-2,3-dihydroxybutanedioic Acid

    14. Ds-17904

    15. Am20090776

    16. 463a855

    17. A817002

    18. J-516580

    19. (r)-3-(5-(2-aminopropyl)-7-cyanoindolin-1-yl)propylbenzoate(2r,3r)-2,3-dihydroxysuccinate

    20. (r)-3-[5-(2-aminopropyl)-7-cyano-2,3-dihydro-1h-indol-1-yl]propyl Benzoate L-tartrate

    21. (2r,3r)-2,3-dihydroxybutanedioic Acid--3-{5-[(2r)-2-aminopropyl]-7-cyano-2,3-dihydro-1h-indol-1-yl}propyl Benzoate (1/1)

    22. 1h-indole-7-carbonitrile, 5-[(2r)-2-aminopropyl]-1-[3-(benzoyloxy)propyl]-2,3-dihydro-, (2r,3r)-2,3-dihydroxybutanedioate (1:1)

    23. 5-[(2r)-2-aminopropyl]-1-[3-(benzoyloxy)propyl]-2,3-dihydro-1h-indole-7-carbonitrile(2r,3r)-2,3-dihydroxybutanedioate

    2.3 Create Date
    2010-04-16
    3 Chemical and Physical Properties
    Molecular Weight 513.5 g/mol
    Molecular Formula C26H31N3O8
    Hydrogen Bond Donor Count5
    Hydrogen Bond Acceptor Count11
    Rotatable Bond Count11
    Exact Mass513.21111496 g/mol
    Monoisotopic Mass513.21111496 g/mol
    Topological Polar Surface Area194 Ų
    Heavy Atom Count37
    Formal Charge0
    Complexity671
    Isotope Atom Count0
    Defined Atom Stereocenter Count3
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2