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    Chemistry

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    Also known as: 219583-10-5, 4-[(5-amino-1-methylindol-3-yl)methyl]-3-methoxy-n-(2-methylphenyl)sulfonylbenzamide, Schembl13772139, Dtxsid60466385, Zinc95932630, 583a105
    Molecular Formula
    C25H25N3O4S
    Molecular Weight
    463.6  g/mol
    InChI Key
    HNBZIIQASMYNPG-UHFFFAOYSA-N
    CAS 219583-10-5
    1 2D Structure

    CAS 219583-10-5

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-[(5-amino-1-methylindol-3-yl)methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide
    2.1.2 InChI
    InChI=1S/C25H25N3O4S/c1-16-6-4-5-7-24(16)33(30,31)27-25(29)18-9-8-17(23(13-18)32-3)12-19-15-28(2)22-11-10-20(26)14-21(19)22/h4-11,13-15H,12,26H2,1-3H3,(H,27,29)
    2.1.3 InChI Key
    HNBZIIQASMYNPG-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1=CC=CC=C1S(=O)(=O)NC(=O)C2=CC(=C(C=C2)CC3=CN(C4=C3C=C(C=C4)N)C)OC
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 219583-10-5

    2. 4-[(5-amino-1-methylindol-3-yl)methyl]-3-methoxy-n-(2-methylphenyl)sulfonylbenzamide

    3. Schembl13772139

    4. Dtxsid60466385

    5. Zinc95932630

    6. 583a105

    7. 4-[(5-amino-1-methyl-1h-indol-3-yl)methyl]-3-methoxy-n-(2-methylbenzene-1-sulfonyl)benzamide

    2.3 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 463.6 g/mol
    Molecular Formula C25H25N3O4S
    XLogP34
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count6
    Exact Mass463.15657746 g/mol
    Monoisotopic Mass463.15657746 g/mol
    Topological Polar Surface Area112 Ų
    Heavy Atom Count33
    Formal Charge0
    Complexity785
    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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