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    Technical details about CAS 885340-13-6, learn more about the structure, uses, toxicity, action, side effects and more

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    CAS 885340-13-6

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    PharmaCompass

    Farmhispania Group, a leading European CDMO in HPAPI Technologies & High Potency Fermentation.

    One Pharma aims to be one of the leading generic companies in Europe.

    2D Structure
    1. Also known as: 885340-13-6, 1-(3-hydroxypropyl)-5-[(2r)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindole-7-carbonitrile, Schembl526322, 1-(3-hydroxypropyl)-5-[(2r)-2-({2-[2-(2,2,2-trifluoroethoxy)phenoxy]-ethyl}amino)propyl]-2,3-dihydro-1h-indole-7-carbonitrile, 1-(3-hydroxypropyl)-5-[(2r)-2-({2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl}amino)propyl]-2,3-dihydro-1h-indole-7-carbonitrile, 1-(3-hydroxypropyl)-5-[(2r)-2-[[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]amino]propyl]indoline-7-carbonitrile
    Molecular Formula
    C25H30F3N3O3
    Molecular Weight
    477.5  g/mol
    InChI Key
    BJOFTYXQHZTKMG-GOSISDBHSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    1-(3-hydroxypropyl)-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindole-7-carbonitrile
    2.1.2 InChI
    InChI=1S/C25H30F3N3O3/c1-18(30-8-12-33-22-5-2-3-6-23(22)34-17-25(26,27)28)13-19-14-20-7-10-31(9-4-11-32)24(20)21(15-19)16-29/h2-3,5-6,14-15,18,30,32H,4,7-13,17H2,1H3/t18-/m1/s1
    2.1.3 InChI Key
    BJOFTYXQHZTKMG-GOSISDBHSA-N
    2.1.4 Canonical SMILES
    CC(CC1=CC2=C(C(=C1)C#N)N(CC2)CCCO)NCCOC3=CC=CC=C3OCC(F)(F)F
    2.1.5 Isomeric SMILES
    C[C@H](CC1=CC2=C(C(=C1)C#N)N(CC2)CCCO)NCCOC3=CC=CC=C3OCC(F)(F)F
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 885340-13-6

    2. 1-(3-hydroxypropyl)-5-[(2r)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindole-7-carbonitrile

    3. Schembl526322

    4. 1-(3-hydroxypropyl)-5-[(2r)-2-({2-[2-(2,2,2-trifluoroethoxy)phenoxy]-ethyl}amino)propyl]-2,3-dihydro-1h-indole-7-carbonitrile

    5. 1-(3-hydroxypropyl)-5-[(2r)-2-({2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl}amino)propyl]-2,3-dihydro-1h-indole-7-carbonitrile

    6. 1-(3-hydroxypropyl)-5-[(2r)-2-[[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]amino]propyl]indoline-7-carbonitrile

    2.3 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 477.5 g/mol
    Molecular Formula C25H30F3N3O3
    XLogP34.5
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count9
    Rotatable Bond Count12
    Exact Mass477.22392631 g/mol
    Monoisotopic Mass477.22392631 g/mol
    Topological Polar Surface Area77.8 Ų
    Heavy Atom Count34
    Formal Charge0
    Complexity656
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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