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    QPYKJYAPHZSNCB-IBGZPJMESA-N

    PharmaCompass
    Xls

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    2D Structure
    Also known as: Zinc97994479
    Molecular Formula
    C24H24Br2N4O
    Molecular Weight
    544.3  g/mol
    InChI Key
    QPYKJYAPHZSNCB-IBGZPJMESA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S)-1-(3,6-dibromocarbazol-9-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol
    2.1.2 InChI
    InChI=1S/C24H24Br2N4O/c25-17-4-6-22-20(13-17)21-14-18(26)5-7-23(21)30(22)16-19(31)15-28-9-11-29(12-10-28)24-3-1-2-8-27-24/h1-8,13-14,19,31H,9-12,15-16H2/t19-/m0/s1
    2.1.3 InChI Key
    QPYKJYAPHZSNCB-IBGZPJMESA-N
    2.1.4 Canonical SMILES
    C1CN(CCN1CC(CN2C3=C(C=C(C=C3)Br)C4=C2C=CC(=C4)Br)O)C5=CC=CC=N5
    2.1.5 Isomeric SMILES
    C1CN(CCN1C[C@@H](CN2C3=C(C=C(C=C3)Br)C4=C2C=CC(=C4)Br)O)C5=CC=CC=N5
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Zinc97994479

    2.3 Create Date
    2005-07-10
    3 Chemical and Physical Properties
    Molecular Weight 544.3 g/mol
    Molecular Formula C24H24Br2N4O
    XLogP34.9
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count5
    Exact Mass544.02964 g/mol
    Monoisotopic Mass542.03169 g/mol
    Topological Polar Surface Area44.5 Ų
    Heavy Atom Count31
    Formal Charge0
    Complexity564
    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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