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ethyl 5-{4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl}-1-benzofuran-2-carboxylate dihydrochloride

ethyl 5-{4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl}-1-benzofuran-2-carboxylate dihydrochloride

CAS: 163521-09-3

Formula: C28H32Cl2N4O3

SMILES: Cl.Cl.CCOC(=O)C1=CC2=CC(=CC=C2O1)N1CCN(CCCCC2=CNC3=CC=C(C=C23)C#N)CC1

IUPAC: ethyl 5-{4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl}-1-benzofuran-2-carboxylate dihydrochloride

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

Composition: C (61.88%), H (5.93%), Cl (13.05%), N (10.31%), O (8.83%)

Molar Mass: 543.49

Atom Count: 69

Heavy Atom Count: 37

Properties
Properties
Common Names N/A
Aromatic Ring Count 4
Asymmetric Atom Count 0
Exact Mass 542.1851463
Formal Charge 0
FSP3 0.36
Hetero Ring Count 3
Hydrogen Bond Acceptor Count 4
Hydrogen Bond Donor Count 1
InChIKey IUIWYNHWHWFSDU-UHFFFAOYSA-N
Lipinski's Rule of Five
Molar Refractivity 137.41
Topological Polar Surface Area 85.5
Polarizability 54.22
Ring Count 5
Rotatable Bond Count 9

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