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Also known as: 171489-59-1, (1r,3r)-methyl 1-(benzo[d][1,3]dioxol-5-yl)-2-(2-chloroacetyl)-2,3,4,9-tetrahydro-1h-pyrido[3,4-b]indole-3-carboxylate, 171596-58-0, 1p8ita120m, Methyl (1r,3r)-1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate, (1r,3r)-1-(1,3-benzodioxol-5-yl)-2-(chloroacetyl)-2,3,4,9-tetrahydro-1h-pyrido[3,4-b]indole-3-carboxylic acid methyl ester
Molecular Formula
C22H19ClN2O5
Molecular Weight
426.8  g/mol
InChI Key
JUKHNCNDFOAFLT-IIBYNOLFSA-N
FDA UNII
1P8ITA120M

CAS 171489-59-1
1 2D Structure

CAS 171489-59-1

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
2.1.2 InChI
InChI=1S/C22H19ClN2O5/c1-28-22(27)16-9-14-13-4-2-3-5-15(13)24-20(14)21(25(16)19(26)10-23)12-6-7-17-18(8-12)30-11-29-17/h2-8,16,21,24H,9-11H2,1H3/t16-,21-/m1/s1
2.1.3 InChI Key
JUKHNCNDFOAFLT-IIBYNOLFSA-N
2.1.4 Canonical SMILES
COC(=O)C1CC2=C(C(N1C(=O)CCl)C3=CC4=C(C=C3)OCO4)NC5=CC=CC=C25
2.1.5 Isomeric SMILES
COC(=O)[C@H]1CC2=C([C@H](N1C(=O)CCl)C3=CC4=C(C=C3)OCO4)NC5=CC=CC=C25
2.2 Other Identifiers
2.2.1 UNII
1P8ITA120M
2.3 Synonyms
2.3.1 MeSH Synonyms

1. (1r,3r)-1-(1,3-benzodioxol-5-yl)-2-(chloroacetyl)-2,3,4,9-tetrahydro-1h-pyrido(3,4-b)indole-3-carboxylic Acid Methyl Ester

2.3.2 Depositor-Supplied Synonyms

1. 171489-59-1

2. (1r,3r)-methyl 1-(benzo[d][1,3]dioxol-5-yl)-2-(2-chloroacetyl)-2,3,4,9-tetrahydro-1h-pyrido[3,4-b]indole-3-carboxylate

3. 171596-58-0

4. 1p8ita120m

5. Methyl (1r,3r)-1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate

6. (1r,3r)-1-(1,3-benzodioxol-5-yl)-2-(chloroacetyl)-2,3,4,9-tetrahydro-1h-pyrido[3,4-b]indole-3-carboxylic Acid Methyl Ester

7. Methyl (1r,3r)-1-(1,3-benzodioxol-5-yl)-2-(chloroacetyl)-2,3,4,9-tetrahydro-1h-pyrido(3,4-b)indole-3-carboxylate

8. (1r,3r)-methyl-1,2,3,4-tetrahydro-2-chloroacetyl-1-(3,4-methylenedioxyphenyl)-9h-pyrido[3,4-b]indole-3-carboxylate

9. (1r,3r)-methyl-1,2,3,4-tetrahydro-2-chloroacetyl-1-(3,4-methylenedioxyphenyl)-9h-pyrido[3,4-b]indole

10. Chloropretadalafil (methyl (1r,3r)-1-(1,3-benzodioxol-5-yl)-2-(chloroacetyl)-2,3,4,9-tetrahydro-1h-pyrido-[3,4-b]indole-3-carboxylate)

11. Unii-1p8ita120m

12. (1r,3r)-1-(1,3-benzodioxol-5-yl)-2-(chloroacetyl)-2,3,4,9-tetrahydro-1h-pyrido(3,4-b)indole-3-carboxylic Acid Methyl Ester

13. Methyl (1r,3r)-1-(1,3-benzodioxol-5-yl)-2-(chloroacetyl)-2,3,4,9-tetrahydro-1h-pyrido[3,4-b]indole-3-carboxylate

14. (chloropretadalafil)

15. (1r,3r)-1-benzo[1,3]dioxol-5-yl-2-(2-chloro-acetyl)-2,3,4,9-tetrahydro-1h-beta-carboline-3-carboxylic Acid Methyl Ester

16. Schembl1420267

17. Dtxsid501102383

18. Dtxsid601347683

19. Mfcd04973633

20. Zinc22009326

21. Akos016004723

22. (1r,3r)-1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-2,3,4,9-tetrahydro-1h-pyrido[3,4-b]indole-3-carboxylic Acid Methyl Ester

23. Ac-26315

24. As-35030

25. C3623

26. Cs-0150934

27. J-500466

28. Q27252711

29. (1r)-1beta-(1,3-benzodioxole-5-yl)-2-(chloroacetyl)-1,2,3,4-tetrahydro-beta-carboline-3beta-carboxylic Acid Methyl Ester

30. (1r,3r)-1-(1,3-benzodioxol-5-yl)-2-(chloroacetyl-2,3,4,9-tetrahydro-1h-pyrido[3,4-b]indole-3-carboxylic Acid Methy Ester

31. (1r,3r)-methyl1,2,3,4-tetrahydro-2-chloroacetyl-1-(3,4-methylenedioxyphenyl)-9h-pyrido[3,4-b]indole-3-carboxylate

32. (1r,3r)-methyl1-(benzo[d][1,3]dioxol-5-yl)-2-(2-chloroacetyl)-2,3,4,9-tetrahydro-1h-pyrido[3,4-b]indole-3-carboxylate

33. (1s,3s)-methyl 1-(benzo[d][1,3]dioxol-5-yl)-2-(2-chloroacetyl)-2,3,4,4a,9,9a-hexahydro-1h-pyrido[3,4-b]indole-3-carboxylate

34. 1h-pyrido(3,4-b)indole-3-carboxylic Acid, 1-(1,3-benzodioxol-5-yl)-2-(chloroacetyl)-2,3,4,9-tetrahydro-, Methyl Ester, (1r,3r)-

35. 1h-pyrido(3,4-b)indole-3-carboxylic Acid, 1-(1,3-benzodioxol-5-yl)-2-(chloroacetyl)-2,3,4,9-tetrahydro-, Methyl Ester, (1r-cis)-

36. 1h-pyrido[3,4-b]indole-3-carboxylic Acid, 1-(1,3-benzodioxol-5-yl)-2-(chloroacetyl)-2,3,4,9-tetrahydro-, Methyl Ester, (1r,3r)-rel-

37. Methyl (1r,3r)-1-(1,3-benzodioxo1-5-yl)-2-(chloroacetyl)-2,3,4,9-tetrahydro-1h-pyrido[3,4-b]indole-3-carboxylate

38. Methyl (1r,3r)-1-(2h-1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-1h,2h,3h,4h,9h-pyrido[3,4-b]indole-3-carboxylate

2.4 Create Date
2006-10-26
3 Chemical and Physical Properties
Molecular Weight 426.8 g/mol
Molecular Formula C22H19ClN2O5
XLogP33.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass426.0982494 g/mol
Monoisotopic Mass426.0982494 g/mol
Topological Polar Surface Area80.9 Ų
Heavy Atom Count30
Formal Charge0
Complexity678
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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Bioequity Europe
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1,2,3,4-Tetrhydro-2-chloroacetyl-1-(3,4-methylene ...

CAS Number : 171489-59-1

End Use API :

About the Company : TEXLAB INDUSTRIES was established in 1971, manufacturing & trading related business. TEXLAB INDUSTRIES - company launched by Late Shree AMBALAL MISTRY for local and global region with t...

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Bioequity Europe
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Scinvapharma

India
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(1R,3R)-methyl 1-(benzo[d][1,3] dioxol -5-yl)-2-(2...

CAS Number : 171489-59-1

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About the Company : Scinva is a startup dedicated to offering high-quality products and services, providing a comprehensive range of services from custom synthesis to the trade of innovative chemicals, int...

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(1R,3R)-methyl-1,2,3,4-tetrahydro-2-chloroacetyl-1...

CAS Number : 171489-59-1

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About the Company : Shandong Luning Pharmaceutical Co., Ltd. is part of Shandong Luning Group. Founded in 2008, it is a well-known pharmaceutical and chemical production company. Its main products include ...

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(1R,3R)-Methyl-1,2,3,4-Tetra hydro-2-chloroacetyl-...

CAS Number : 171489-59-1

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About the Company : Srini Pharmaceuticals Pvt. Ltd., was established in 1995. USFDA, TGA and KFDA approved fully integrated global pharmaceutical company, located just about 60 KM's away from the Pharma Ca...

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