CAS 171489-59-1

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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

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 Formula	C₂₂H₁₉ClN₂O₅
Molecular Weight	426.8 g/mol
XLogP3	3.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	426.0982494 g/mol
Monoisotopic Mass	426.0982494 g/mol
Topological Polar Surface Area	80.9 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	678
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1