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Also known as: 163521-09-3, Ethyl 5-(4-(4-(5-cyano-1h-indol-3-yl)butyl)piperazin-1-yl)benzofuran-2-carboxylate dihydrochloride, Ethyl 5-[4-[4-(5-cyano-1h-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxylate;dihydrochloride, Bcp16956, Cs-m1364, Akos025401857
Molecular Formula
C28H32Cl2N4O3
Molecular Weight
543.5  g/mol
InChI Key
IUIWYNHWHWFSDU-UHFFFAOYSA-N

CAS 163521-09-3
1 2D Structure

CAS 163521-09-3

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
ethyl 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxylate;dihydrochloride
2.1.2 InChI
InChI=1S/C28H30N4O3.2ClH/c1-2-34-28(33)27-17-22-16-23(7-9-26(22)35-27)32-13-11-31(12-14-32)10-4-3-5-21-19-30-25-8-6-20(18-29)15-24(21)25;;/h6-9,15-17,19,30H,2-5,10-14H2,1H3;2*1H
2.1.3 InChI Key
IUIWYNHWHWFSDU-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CCOC(=O)C1=CC2=C(O1)C=CC(=C2)N3CCN(CC3)CCCCC4=CNC5=C4C=C(C=C5)C#N.Cl.Cl
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 163521-09-3

2. Ethyl 5-(4-(4-(5-cyano-1h-indol-3-yl)butyl)piperazin-1-yl)benzofuran-2-carboxylate Dihydrochloride

3. Ethyl 5-[4-[4-(5-cyano-1h-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxylate;dihydrochloride

4. Bcp16956

5. Cs-m1364

6. Akos025401857

7. 2-benzofurancarboxylic Acid, 5-[4-[4-(5-cyano-1h-indol-3-yl)butyl]-1-piperazinyl]-, Ethyl Ester, Hydrochloride (1:2)

8. Ac-26404

9. Cs-13882

10. Db-085862

11. 5-[4-[4-(5-cyano-1h-indol-3-yl)butyl]-1-piperazinyl]-2-benzofurancarboxylic Acid Ethyl Ester Hydrochloride

12. Ethyl 5-(4-(4-(5-cyano-1h-indol-3-yl)butyl)piperazin-1-yl)benzofuran-2-carboxylate 2hcl

13. Ethyl5-(4-(4-(5-cyano-1h-indol-3-yl)butyl)piperazin-1-yl)benzofuran-2-carboxylatedihydrochloride

2.3 Create Date
2006-10-26
3 Chemical and Physical Properties
Molecular Weight 543.5 g/mol
Molecular Formula C28H32Cl2N4O3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Exact Mass542.1851463 g/mol
Monoisotopic Mass542.1851463 g/mol
Topological Polar Surface Area85.5 Ų
Heavy Atom Count37
Formal Charge0
Complexity761
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count3

BUILDING BLOCK

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