CAS 163521-09-3

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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

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 Formula	C₂₈H₃₂Cl₂N₄O₃
Molecular Weight	543.5 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	9
Exact Mass	542.1851463 g/mol
Monoisotopic Mass	542.1851463 g/mol
Topological Polar Surface Area	85.5 Å²
Heavy Atom Count	37
Formal Charge	0
Complexity	761
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3