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Overview of CAS 143612-79-7

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4CH-011620
PharmaCompass
4CH-011620
Also known as: 143612-79-7, 3-(4-chlorbutyl)-1h-indol-5-carbonitril, 3-(4-chlorobutyl)indole-5-carbonitrile, 3-(4-chlorobutyl)-5-cyanoindole, 3-(4-chloro-butyl)-5-cyanoindole, Ak-79876
Molecular Formula
C13H13ClN2
Molecular Weight
232.711  g/mol
InChI Key
NJJWMEJWFYRORL-UHFFFAOYSA-N

1 2D Structure

4CH-011620

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
3-(4-chlorobutyl)-1H-indole-5-carbonitrile
2.1.2 InChI
InChI=1S/C13H13ClN2/c14-6-2-1-3-11-9-16-13-5-4-10(8-15)7-12(11)13/h4-5,7,9,16H,1-3,6H2
2.1.3 InChI Key
NJJWMEJWFYRORL-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1=CC2=C(C=C1C#N)C(=CN2)CCCCCl
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 143612-79-7

2. 3-(4-chlorbutyl)-1h-indol-5-carbonitril

3. 3-(4-chlorobutyl)indole-5-carbonitrile

4. 3-(4-chlorobutyl)-5-cyanoindole

5. 3-(4-chloro-butyl)-5-cyanoindole

6. Ak-79876

7. 1h-indole-5-carbonitrile, 3-(4-chlorobutyl)-

8. A1-00284

9. Schembl3082624

10. Ctk8b4377

11. Ks-00000zay

12. Dtxsid70432273

13. Molport-005-933-361

14. Njjwmejwfyrorl-uhfffaoysa-n

15. Cs-m1251

16. Anw-44873

17. Cl3519

18. Mfcd09833261

19. Zinc22010755

20. Akos015924756

21. Ls20798

22. Qc-1507

23. Rp28041

24. Vi30187

25. Ac-25875

26. Aj-80438

27. As-19269

28. Da-18262

29. He050147

30. Kb-69845

31. Sc-48444

32. Ab0000282

33. Ax8227883

34. Tc-133618

35. 3-(4-chlorobutyl)-1h-indol-5-carbonitrile

36. 4ch-011620

37. Am20020489

38. Ft-0696598

39. St24022566

40. X6201

41. 1h-indole-5-carbonitrile,3-(4-chlorobutyl)-

42. Z-7962

43. Z-7972

44. I10-1537

45. J-510671

2.3 Create Date
2006-10-25
3 Chemical and Physical Properties
Molecular Weight 232.711 g/mol
Molecular Formula C13H13ClN2
XLogP32.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count4
Exact Mass232.077 g/mol
Monoisotopic Mass232.077 g/mol
Topological Polar Surface Area39.6 A^2
Heavy Atom Count16
Formal Charge0
Complexity270
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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