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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

CAS 239463-85-5
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 Weight 513.5 g/mol
Molecular Formula C26H31N3O8
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count11
Rotatable Bond Count11
Exact Mass513.21111496 g/mol
Monoisotopic Mass513.21111496 g/mol
Topological Polar Surface Area194 Ų
Heavy Atom Count37
Formal Charge0
Complexity671
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2

BUILDING BLOCK

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5-[(2R)-2-Aminopropyl]-1-[3-(benzoyloxy)propyl]-2,...

CAS Number : 239463-85-5

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About the Company : Anhui Haikang Pharmaceutical Co., Ltd. was established in 2009 and located in a High-tech industry park, Anqing City, Anhui Province---a famous historical and cultural city in China, ad...

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5-[(2R)-2-aminopropyl]]-1-[3-(benzoyloxy)propyl]-2...

CAS Number : CAS-239463-85-5

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About the Company : Beijing Mesochem Technology Co. Ltd., which is located in the national economic and technological development area of Yizhuang, China, manufactures pharmaceutical chemicals, fine chemic...

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5-[(2R)-2-Aminopropyl]-1-[3-(benzoyloxy)propyl]-2,...

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About the Company : Dalian Richon Chem. Co., Ltd is a high-tech enterprise professionally involved in research and development, manufacturing process and sales service of pharmaceutical intermediates and A...

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5-[(2R)-2-Aminopropyl]-1-[3-(benzoyloxy)propyl]-2,...

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About the Company : ESTECHPHARMA CO.,LTD., as one of the active pharmaceutical company, is remarkably growing more than 30% every year by concentrating all our efforts into developing new technologies by i...

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5-[(2R)-2-Aminopropyl]-1-[3-(benzoyloxy)propyl]- 2...

CAS Number : 239463-85-5

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About the Company : Indian Drugs & Chemicals has a wealth of knowledge & expertise that’s incomparable. We utilize this experience to provide both companies & individuals with immersible quality products...

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5-[(2R)-2-aminopropyl]-1-[3- (benzoyloxy)propyl]-2...

CAS Number : 239463-85-5

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About the Company : Jiangsu Yutian Pharmaceutical Co., Ltd. is located in Dapu Pharmaceutical Zone of Lianyungang City in Jiangsu Province. It is a new and high-tech enterprise engaged in research and prod...

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Ocimum Labs

India
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5-[(2R)-2-Aminopropyl]-1-[3-(benzoyloxy)propyl]-2,...

CAS Number : 239463-85-5

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About the Company : Ocimum Labs was founded in 2018 and started its R&D activities with a cutting-edge facility. The Hyderabad-based firm focuses on process research and development, with a particular emph...

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Omshri Labs

India
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5-[(2R)-2-Aminopropyl]-1-[3-(benzoyloxy)propyl]- 2...

CAS Number : 239463-85-5

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About the Company : Omshri Labs is a privately held specialty chemicals company with corporate headquarters in Indore, Madhya Pradesh. Our company is a leader in chemical technology for Active Pharmaceutic...

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