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Also known as: 143612-79-7, 3-(4-chlorbutyl)-1h-indol-5-carbonitril, 3-(4-chlorobutyl)indole-5-carbonitrile, 1h-indole-5-carbonitrile, 3-(4-chlorobutyl)-, 3-(4-chlorobutyl)-5-cyanoindole, L6dng55pbh
Molecular Formula
C13H13ClN2
Molecular Weight
232.71  g/mol
InChI Key
NJJWMEJWFYRORL-UHFFFAOYSA-N
FDA UNII
L6DNG55PBH

CAS 143612-79-7
1 2D Structure

CAS 143612-79-7

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 Other Identifiers
2.2.1 UNII
L6DNG55PBH
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 143612-79-7

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

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

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

5. 3-(4-chlorobutyl)-5-cyanoindole

6. L6dng55pbh

7. Unii-l6dng55pbh

8. Schembl3082624

9. Dtxsid70432273

10. 3-(4-chloro-butyl)-5-cyanoindole

11. Bcp06422

12. Cs-m1251

13. Cl3519

14. Mfcd09833261

15. Zinc22010755

16. Akos015924756

17. Ac-25875

18. As-19269

19. Da-18262

20. 3-(4-chlorobutyl)-1h-indol-5-carbonitrile

21. Am20020489

22. Ft-0696598

23. A850798

24. A1-00284

25. J-510671

2.4 Create Date
2006-10-25
3 Chemical and Physical Properties
Molecular Weight 232.71 g/mol
Molecular Formula C13H13ClN2
XLogP32.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count4
Exact Mass232.0767261 g/mol
Monoisotopic Mass232.0767261 g/mol
Topological Polar Surface Area39.6 Ų
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

BUILDING BLOCK

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