CAS 143612-79-7

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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

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 Formula	C₁₃H₁₃ClN₂
Molecular Weight	232.71 g/mol
XLogP3	2.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	4
Exact Mass	232.0767261 g/mol
Monoisotopic Mass	232.0767261 g/mol
Topological Polar Surface Area	39.6 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	270
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1