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Summary Geometry Related PDB entries

36S

Summary

Name:	2-{4-[3-chloro-2-(2-methoxyphenyl)-1H-indol-5-yl]piperidin-1-yl}-N-methylethanamine
Formula:	C23 H28 Cl N3 O
Formal charge:	0
Formula weight:	397.941 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-{4-[3-chloro-2-(2-methoxyphenyl)-1H-indol-5-yl]piperidin-1-yl}-N-methylethanamine
OpenEye OEToolkits	1.7.6	2-[4-[3-chloranyl-2-(2-methoxyphenyl)-1H-indol-5-yl]piperidin-1-yl]-N-methyl-ethanamine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc3c(c1ccccc1OC)nc2ccc(cc23)C4CCN(CCNC)CC4
InChI	InChI	1.03	InChI=1S/C23H28ClN3O/c1-25-11-14-27-12-9-16(10-13-27)17-7-8-20-19(15-17)22(24)23(26-20)18-5-3-4-6-21(18)28-2/h3-8,15-16,25-26H,9-14H2,1-2H3
InChIKey	InChI	1.03	SEJLXUYMIRXRMJ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CNCCN1CCC(CC1)c2ccc3[nH]c(c(Cl)c3c2)c4ccccc4OC
SMILES	CACTVS	3.385	CNCCN1CCC(CC1)c2ccc3[nH]c(c(Cl)c3c2)c4ccccc4OC
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CNCCN1CCC(CC1)c2ccc3c(c2)c(c([nH]3)c4ccccc4OC)Cl
SMILES	OpenEye OEToolkits	1.7.6	CNCCN1CCC(CC1)c2ccc3c(c2)c(c([nH]3)c4ccccc4OC)Cl

227111

数据于2024-11-06公开中

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