CAS 93957-50-7

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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

CAS 93957-50-7

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 Formula	C₂₀H₁₈FNO
Molecular Weight	307.4 g/mol
XLogP3	4.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Exact Mass	307.137242360 g/mol
Monoisotopic Mass	307.137242360 g/mol
Topological Polar Surface Area	22 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	427
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1