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    CAS 93957-50-7

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 93957-50-7, 129332-30-5, 1-isopropyl-2-acrolein-3-(4-fluorophenyl)-indole, 3-(3-4-fluorophenyl-1-isopropyl-1h-indole-2-yl) propenal, (e)-3-[3-(4-fluorophenyl)-1-isopropyl-1h-indol-2-yl]-propenal, (e)-3-[3'-(4''-fluorophenyl)-1'-(1''-methylethyl)-1h-indol-2''-yl]-2-propnal
    Molecular Formula
    C20H18FNO
    Molecular Weight
    307.4  g/mol
    InChI Key
    DVWHSTKQJBIYCK-VMPITWQZSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (E)-3-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]prop-2-enal
    2.1.2 InChI
    InChI=1S/C20H18FNO/c1-14(2)22-18-7-4-3-6-17(18)20(19(22)8-5-13-23)15-9-11-16(21)12-10-15/h3-14H,1-2H3/b8-5+
    2.1.3 InChI Key
    DVWHSTKQJBIYCK-VMPITWQZSA-N
    2.1.4 Canonical SMILES
    CC(C)N1C2=CC=CC=C2C(=C1C=CC=O)C3=CC=C(C=C3)F
    2.1.5 Isomeric SMILES
    CC(C)N1C2=CC=CC=C2C(=C1/C=C/C=O)C3=CC=C(C=C3)F
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 93957-50-7

    2. 129332-30-5

    3. 1-isopropyl-2-acrolein-3-(4-fluorophenyl)-indole

    4. 3-(3-4-fluorophenyl-1-isopropyl-1h-indole-2-yl) Propenal

    5. (e)-3-[3-(4-fluorophenyl)-1-isopropyl-1h-indol-2-yl]-propenal

    6. (e)-3-[3'-(4''-fluorophenyl)-1'-(1''-methylethyl)-1h-indol-2''-yl]-2-propnal

    7. (e)-3-[3-(4-fluoro-phenyl)-1-isopropyl-1h-indol-2-yl]-propenal

    8. (e)-3-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]prop-2-enal

    9. 3-[3-(4-fluorophenyl)-1-(1-methylethyl)-1h-indol-2-yl]-(e)-2-propenal

    10. (e)-3-[3-(4-fluorophenyl)-1-(isopropyl)-1h-indol-2-yl]-2-propenal

    11. (2e)-3-[3-(4-fluorophenyl)-1-(1-methylethyl)-1h-indol-2-yl]-2-propenal

    12. (e)-3-[3-(4-fluorophenyl)-1-(1-methylethyl)-2-indolyl]propenal

    13. 2-propenal, 3-[3-(4-fluorophenyl)-1-(1-methylethyl)-1h-indol-2-yl]-, (2e)-

    14. 3-(3-4-fluorophenyl-1-isopropyl-1h-indole-2-yl)propenal

    15. 3-(3-(4-fluorophenyl)-1-(1-methylethyl)-1h-indol-2-yl)-(e)-2-propenal

    16. 3-(3-(4-fluorophenyl)-1-isopropyl-1h-indol-2-yl)acrylaldehyde

    17. Ec 425-370-4

    18. Schembl5847130

    19. Dtxsid301153342

    20. Zinc2513950

    21. Mfcd03840863

    22. Akos015896063

    23. Cs-w008265

    24. Ac-26812

    25. Ac-29005

    26. As-12807

    27. F0819

    28. 57f507

    29. 1-isopropyl-2-acrolein-3-(4-fluorophenyl)indole

    30. A1-01698

    31. Q-102780

    32. (e)-3-[3-(4-fluorophenyl)-1-isopropylindol-2-yl]acrolein

    33. (e)-3-[3-(4-fluorophenyl)-1-isopropylindol-2-yl]propenal

    34. 3-[3-(4-fluorophenyl)-1-(1-methylethyl)-1h-indol-2yl]-propenal

    35. (2e)-3-[3-(4-fluorophenyl)-1-(propan-2-yl)-1h-indol-2-yl]prop-2-enal

    36. (e)-3-(3-(4-fluorophenyl)-1-isopropyl-1h-indol-2-yl) Acrylaldehyde

    37. (e)-3-[3-(4-fluorophenyl)-1-(1-methylethyl)-1h-indol-2-yl]prop-2-enal

    38. (e)-3-[3-(4-fluorophenyl)-1-(1-methylethyl)-1h-indole-2-yl] Propenal

    39. (e)-3-[3'-(4''-fluorophenyl)-1'-(1''-methylethyl)-1h-indol-2''-yl]-2-propenal

    40. (e)-3-[3'-(4''-fluorophenyl)-1'-(1''-methylethyl)]-1h-indol-2''-yl-2-propenal

    41. (e)-3-[3'-(4''-fluorophenyl)-1'-(1''-methylethyl)indol-2'-yl]pro-2-penal

    42. (e)-3-[3'-(4''-fluorophenyl)-1'-(1-methylethyl)-1h-indole-2yl] Prop-2-enal

    43. (e)-3-[3-(4-fluorophenyl)-1-(1-methylethyl)-1h-indol-2-yl]-2-propenal

    2.3 Create Date
    2006-10-25
    3 Chemical and Physical Properties
    Molecular Weight 307.4 g/mol
    Molecular Formula C20H18FNO
    XLogP34.4
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count4
    Exact Mass307.137242360 g/mol
    Monoisotopic Mass307.137242360 g/mol
    Topological Polar Surface Area22 Ų
    Heavy Atom Count23
    Formal Charge0
    Complexity427
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1