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Summary Geometry Related PDB entries

XEO

Summary

Name:	2-{6-chloro-3-[4-(3-methylpyridin-2-yl)piperazine-1-carbonyl]-1H-indol-1-yl}-N,N-dimethylacetamide
Formula:	C23 H26 Cl N5 O2
Formal charge:	0
Formula weight:	439.938 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-{6-chloro-3-[4-(3-methylpyridin-2-yl)piperazine-1-carbonyl]-1H-indol-1-yl}-N,N-dimethylacetamide
OpenEye OEToolkits	2.0.7	2-[6-chloranyl-3-[4-(3-methylpyridin-2-yl)piperazin-1-yl]carbonyl-indol-1-yl]-~{N},~{N}-dimethyl-ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(c1cn(CC(=O)N(C)C)c2cc(Cl)ccc21)N1CCN(CC1)c1ncccc1C
InChI	InChI	1.06	InChI=1S/C23H26ClN5O2/c1-16-5-4-8-25-22(16)27-9-11-28(12-10-27)23(31)19-14-29(15-21(30)26(2)3)20-13-17(24)6-7-18(19)20/h4-8,13-14H,9-12,15H2,1-3H3
InChIKey	InChI	1.06	IJIUUNBTVRTNNP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(C)C(=O)Cn1cc(C(=O)N2CCN(CC2)c3ncccc3C)c4ccc(Cl)cc14
SMILES	CACTVS	3.385	CN(C)C(=O)Cn1cc(C(=O)N2CCN(CC2)c3ncccc3C)c4ccc(Cl)cc14
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cccnc1N2CCN(CC2)C(=O)c3cn(c4c3ccc(c4)Cl)CC(=O)N(C)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1cccnc1N2CCN(CC2)C(=O)c3cn(c4c3ccc(c4)Cl)CC(=O)N(C)C

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