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Summary Geometry Related PDB entries

IIE

Summary

Name:	1-{2-[(4-CHLOROPHENYL)AMINO]-2-OXOETHYL}-N-(1-ISOPROPYLPIPERIDIN-4-YL)-1H-INDOLE-2-CARBOXAMIDE
Formula:	C25 H29 Cl N4 O2
Formal charge:	0
Formula weight:	452.976 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	1-{2-[(4-chlorophenyl)amino]-2-oxoethyl}-N-[1-(1-methylethyl)piperidin-4-yl]-1H-indole-2-carboxamide
OpenEye OEToolkits	1.5.0	1-[2-[(4-chlorophenyl)amino]-2-oxo-ethyl]-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Clc1ccc(cc1)NC(=O)Cn2c4ccccc4cc2C(=O)NC3CCN(C(C)C)CC3
SMILES_CANONICAL	CACTVS	3.341	CC(C)N1CCC(CC1)NC(=O)c2cc3ccccc3n2CC(=O)Nc4ccc(Cl)cc4
SMILES	CACTVS	3.341	CC(C)N1CCC(CC1)NC(=O)c2cc3ccccc3n2CC(=O)Nc4ccc(Cl)cc4
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CC(C)N1CCC(CC1)NC(=O)c2cc3ccccc3n2CC(=O)Nc4ccc(cc4)Cl
SMILES	OpenEye OEToolkits	1.5.0	CC(C)N1CCC(CC1)NC(=O)c2cc3ccccc3n2CC(=O)Nc4ccc(cc4)Cl
InChI	InChI	1.03	InChI=1S/C25H29ClN4O2/c1-17(2)29-13-11-21(12-14-29)28-25(32)23-15-18-5-3-4-6-22(18)30(23)16-24(31)27-20-9-7-19(26)8-10-20/h3-10,15,17,21H,11-14,16H2,1-2H3,(H,27,31)(H,28,32)
InChIKey	InChI	1.03	BDLMBQRBNPDCSS-UHFFFAOYSA-N

218853

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