41O

5-[4-(3-chlorobenzoyl)piperazin-1-yl]-1H-inden-1-one

Created:	2015-01-13
Last modified:	2016-01-20

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1 entries where 41O is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	42
Chiral Atom Count	0
Bond Count	45
Aromatic Bond Count	12

2D diagram of 41O

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Chemical Component Summary
Name	5-[4-(3-chlorobenzoyl)piperazin-1-yl]-1H-inden-1-one
Systematic Name (OpenEye OEToolkits)	5-[4-(3-chlorophenyl)carbonylpiperazin-1-yl]inden-1-one
Formula	C₂₀ H₁₇ Cl N₂ O₂
Molecular Weight	352.814
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(c1cccc(Cl)c1)N4CCN(c3cc2C=CC(=O)c2cc3)CC4
SMILES	CACTVS	3.385	Clc1cccc(c1)C(=O)N2CCN(CC2)c3ccc4C(=O)C=Cc4c3
SMILES	OpenEye OEToolkits	1.9.2	c1cc(cc(c1)Cl)C(=O)N2CCN(CC2)c3ccc4c(c3)C=CC4=O
Canonical SMILES	CACTVS	3.385	Clc1cccc(c1)C(=O)N2CCN(CC2)c3ccc4C(=O)C=Cc4c3
Canonical SMILES	OpenEye OEToolkits	1.9.2	c1cc(cc(c1)Cl)C(=O)N2CCN(CC2)c3ccc4c(c3)C=CC4=O
InChI	InChI	1.03	InChI=1S/C20H17ClN2O2/c21-16-3-1-2-15(12-16)20(25)23-10-8-22(9-11-23)17-5-6-18-14(13-17)4-7-19(18)24/h1-7,12-13H,8-11H2
InChIKey	InChI	1.03	MKCKOQTXTLWFTQ-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	112499894

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