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    CAS 198479-63-9

    BUILDING BLOCK

    PharmaCompass
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    2D Structure
    Also known as: 198479-63-9, 3-methyl-5-(phenylmethoxy)-2-[4-(phenylmethoxy)phenyl]-1h-indole, 3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)-1h-indole, 1h-indole, 3-methyl-5-(phenylmethoxy)-2-[4-(phenylmethoxy)phenyl]-, 5-benzyloxy-2-(4-benzyloxy-phenyl)-3-methyl-1h-indole, 5-(benzyloxy)-2-[4-(benzyloxy)phenyl]-3-methyl-1h-indole
    Molecular Formula
    C29H25NO2
    Molecular Weight
    419.5  g/mol
    InChI Key
    KRIJKJMYOVWRSJ-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)-1H-indole
    2.1.2 InChI
    InChI=1S/C29H25NO2/c1-21-27-18-26(32-20-23-10-6-3-7-11-23)16-17-28(27)30-29(21)24-12-14-25(15-13-24)31-19-22-8-4-2-5-9-22/h2-18,30H,19-20H2,1H3
    2.1.3 InChI Key
    KRIJKJMYOVWRSJ-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1=C(NC2=C1C=C(C=C2)OCC3=CC=CC=C3)C4=CC=C(C=C4)OCC5=CC=CC=C5
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 198479-63-9

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

    3. 3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)-1h-indole

    4. 1h-indole, 3-methyl-5-(phenylmethoxy)-2-[4-(phenylmethoxy)phenyl]-

    5. 5-benzyloxy-2-(4-benzyloxy-phenyl)-3-methyl-1h-indole

    6. 5-(benzyloxy)-2-[4-(benzyloxy)phenyl]-3-methyl-1h-indole

    7. 5-(benzyloxy)-2-(4-(benzyloxy)-phenyl)-3-methyl-1h-indole

    8. Schembl102598

    9. 5-benzyloxy-2-(4-benzyloxyphenyl)-3-methyl-1h-indole

    10. Chembl4966106

    11. Dtxsid30396923

    12. Bcp08614

    13. Zinc2522382

    14. 1h-indole,3-methyl-5-(phenylmethoxy)-2-[4-(phenylmethoxy)phenyl]-

    15. Mfcd04004106

    16. Akos000282525

    17. Am84680

    18. Ss-3549

    19. Db-014532

    20. Cs-0036252

    21. Ft-0672185

    22. 479m639

    23. Q-102026

    24. 5-benzyloxy-2-(4-benzyloxy Phenyl)-3-methyl-1h-indole

    25. 5-benzyloxy-2-(4benzyloxy-phenyl)-3-methyl-1h-indole

    2.3 Create Date
    2005-09-11
    3 Chemical and Physical Properties
    Molecular Weight 419.5 g/mol
    Molecular Formula C29H25NO2
    XLogP37
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count7
    Exact Mass419.188529040 g/mol
    Monoisotopic Mass419.188529040 g/mol
    Topological Polar Surface Area34.2 Ų
    Heavy Atom Count32
    Formal Charge0
    Complexity547
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1