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    CAS 198480-21-6

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 198480-21-6, 1-[4-(2-azepan-1-yl-ethoxy)-benzyl]-5-benzyloxy-2-(4-benzyloxy-phenyl)-3-methyl-1h-indole, 1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indole, 1-[[4-[2-(hexahydro-1h-azepin-1-yl)ethoxy]phenyl]methyl]-3-methyl-5-(phenylmethoxy)-2-[4-(phenylmethoxy)phenyl]-1h-indole, 1-[4-(2-(azepan-1-yl)ethoxy)benzyl]-5-(benzyloxy)-2-(4-(benzyloxy)phenyl)-3-methyl-1h-indole, Schembl637818
    Molecular Formula
    C44H46N2O3
    Molecular Weight
    650.8  g/mol
    InChI Key
    NXAHBBRIVLXMQA-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indole
    2.1.2 InChI
    InChI=1S/C44H46N2O3/c1-34-42-30-41(49-33-37-14-8-5-9-15-37)24-25-43(42)46(44(34)38-18-22-40(23-19-38)48-32-36-12-6-4-7-13-36)31-35-16-20-39(21-17-35)47-29-28-45-26-10-2-3-11-27-45/h4-9,12-25,30H,2-3,10-11,26-29,31-33H2,1H3
    2.1.3 InChI Key
    NXAHBBRIVLXMQA-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1=C(N(C2=C1C=C(C=C2)OCC3=CC=CC=C3)CC4=CC=C(C=C4)OCCN5CCCCCC5)C6=CC=C(C=C6)OCC7=CC=CC=C7
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 198480-21-6

    2. 1-[4-(2-azepan-1-yl-ethoxy)-benzyl]-5-benzyloxy-2-(4-benzyloxy-phenyl)-3-methyl-1h-indole

    3. 1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indole

    4. 1-[[4-[2-(hexahydro-1h-azepin-1-yl)ethoxy]phenyl]methyl]-3-methyl-5-(phenylmethoxy)-2-[4-(phenylmethoxy)phenyl]-1h-indole

    5. 1-[4-(2-(azepan-1-yl)ethoxy)benzyl]-5-(benzyloxy)-2-(4-(benzyloxy)phenyl)-3-methyl-1h-indole

    6. Schembl637818

    7. Dtxsid00432463

    8. Amy12142

    9. Bcp14168

    10. Yha48021

    11. Mfcd09833278

    12. Akos000282515

    13. Zinc150349545

    14. 5-benzyloxy-2-(4-benzyloxy-phenyl)-3-methyl-1-[4-(2-azepan-1-yl-ethoxy)-benzyl]-1h-indole

    15. 1h-indole, 1-[[4-[2-(hexahydro-1h-azepin-1-yl)ethoxy]phenyl]methyl]-3-methyl-5-(phenylmethoxy)-2-[4-(phenylmethoxy)phenyl]-

    16. Ac-27662

    17. Ds-12416

    18. Cs-0020959

    19. F13216

    20. 1-[4-(2-azepan-1-yl-ethoxy)benzyl]-2-(4-benzyloxyphenyl)-5-benzyloxy-3-methyl-1h-indole

    21. 1-[4-(2-(azepan-1-yl)ethoxy)benzyl]-5-(benzyloxy)-2-(4-(benzyloxy)phenyl)-3-methyl-1h-indole-d4

    22. 5-benzyloxy-2-(4-benzyloxy-phenyl)-3-methyl-1-[4-(2-azepan-1 -yl-ethoxy)-benzyl]-1h-indole

    2.3 Create Date
    2006-10-25
    3 Chemical and Physical Properties
    Molecular Weight 650.8 g/mol
    Molecular Formula C44H46N2O3
    XLogP39.8
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count13
    Exact Mass650.35084333 g/mol
    Monoisotopic Mass650.35084333 g/mol
    Topological Polar Surface Area35.9 Ų
    Heavy Atom Count49
    Formal Charge0
    Complexity911
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1