CAS 239463-85-5

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Also known as: 239463-85-5, 5-[(2r)-2-aminopropyl]-1-[3-(benzoyloxy)propyl]-2,3-dihydro-1h-indole-7-carbonitrile (2r,3r)-2,3-dihydroxybutanedioate, 3-[5-[(2r)-2-aminopropyl]-7-cyano-2,3-dihydroindol-1-yl]propyl benzoate;(2r,3r)-2,3-dihydroxybutanedioic acid, 5-[(2r)-2-aminopropyl]-1-[3-(benzoyloxy)propyl]-2,3-dihydro-1h-indole-7-carbonitrile(2r,3r)-2,3-dihydroxybutanendioate, 5-[(2r)-2-aminopropyl]-1-[3-(benzoyloxy)propyl]-2,3-dihydro-1h-indole-7-carbonitrile (2r,3r)-2,3-dih, 5-[(2r)-2-aminopropyl]-1-[3-(benzoyloxy)propyl]-2,3-dihydro-7-carbonitrile-1h-indole(2r,3r)-2,3-dihydroxybutanedioat

Molecular Formula

C₂₆H₃₁N₃O₈

Molecular Weight

513.5 g/mol

InChI Key

KYUCVOVGODORNE-NUFNRNBZSA-N

1 2D Structure

CAS 239463-85-5

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[5-[(2R)-2-aminopropyl]-7-cyano-2,3-dihydroindol-1-yl]propyl benzoate;(2R,3R)-2,3-dihydroxybutanedioic acid

2.1.2 InChI

InChI=1S/C22H25N3O2.C4H6O6/c1-16(24)12-17-13-19-8-10-25(21(19)20(14-17)15-23)9-5-11-27-22(26)18-6-3-2-4-7-18;5-1(3(7)8)2(6)4(9)10/h2-4,6-7,13-14,16H,5,8-12,24H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t16-;1-,2-/m11/s1

2.1.3 InChI Key

KYUCVOVGODORNE-NUFNRNBZSA-N

2.1.4 Canonical SMILES

CC(CC1=CC2=C(C(=C1)C#N)N(CC2)CCCOC(=O)C3=CC=CC=C3)N.C(C(C(=O)O)O)(C(=O)O)O

2.1.5 Isomeric SMILES

C[C@H](CC1=CC2=C(C(=C1)C#N)N(CC2)CCCOC(=O)C3=CC=CC=C3)N.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 239463-85-5

2. 5-[(2r)-2-aminopropyl]-1-[3-(benzoyloxy)propyl]-2,3-dihydro-1h-indole-7-carbonitrile (2r,3r)-2,3-dihydroxybutanedioate

3. 3-[5-[(2r)-2-aminopropyl]-7-cyano-2,3-dihydroindol-1-yl]propyl Benzoate;(2r,3r)-2,3-dihydroxybutanedioic Acid

4. 5-[(2r)-2-aminopropyl]-1-[3-(benzoyloxy)propyl]-2,3-dihydro-1h-indole-7-carbonitrile(2r,3r)-2,3-dihydroxybutanendioate

5. 5-[(2r)-2-aminopropyl]-1-[3-(benzoyloxy)propyl]-2,3-dihydro-1h-indole-7-carbonitrile (2r,3r)-2,3-dih

6. 5-[(2r)-2-aminopropyl]-1-[3-(benzoyloxy)propyl]-2,3-dihydro-7-carbonitrile-1h-indole(2r,3r)-2,3-dihydroxybutanedioat

7. (r)-3-(5-(2-aminopropyl)-7-cyanoindolin-1-yl)propyl-benzoate (2r,3r)-2,3-dihydroxysuccinate

8. Schembl6595413

9. Dtxsid00668240

10. Cs-m1430

11. Mfcd16038449

12. Akos015895766

13. 3-[5-[(2r)-2-aminopropyl]-7-cyano-2,3-dihydroindol-1-yl]propyl Benzoate,(2r,3r)-2,3-dihydroxybutanedioic Acid

14. Ds-17904

15. Am20090776

16. 463a855

17. A817002

18. J-516580

19. (r)-3-(5-(2-aminopropyl)-7-cyanoindolin-1-yl)propylbenzoate(2r,3r)-2,3-dihydroxysuccinate

20. (r)-3-[5-(2-aminopropyl)-7-cyano-2,3-dihydro-1h-indol-1-yl]propyl Benzoate L-tartrate

21. (2r,3r)-2,3-dihydroxybutanedioic Acid--3-{5-[(2r)-2-aminopropyl]-7-cyano-2,3-dihydro-1h-indol-1-yl}propyl Benzoate (1/1)

22. 1h-indole-7-carbonitrile, 5-[(2r)-2-aminopropyl]-1-[3-(benzoyloxy)propyl]-2,3-dihydro-, (2r,3r)-2,3-dihydroxybutanedioate (1:1)

23. 5-[(2r)-2-aminopropyl]-1-[3-(benzoyloxy)propyl]-2,3-dihydro-1h-indole-7-carbonitrile(2r,3r)-2,3-dihydroxybutanedioate

2.3 Create Date

2010-04-16

3 Chemical and Physical Properties

Molecular Formula	C₂₆H₃₁N₃O₈
Molecular Weight	513.5 g/mol
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	11
Exact Mass	513.21111496 g/mol
Monoisotopic Mass	513.21111496 g/mol
Topological Polar Surface Area	194 Å²
Heavy Atom Count	37
Formal Charge	0
Complexity	671
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2