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Summary Geometry Related PDB entries

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Summary

Name:	3-[3-({[(4-bromophenyl)methyl]amino}methyl)-1H-indol-1-yl]-N-methylpropanamide
Formula:	C20 H22 Br N3 O
Formal charge:	0
Formula weight:	400.312 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-[3-({[(4-bromophenyl)methyl]amino}methyl)-1H-indol-1-yl]-N-methylpropanamide
OpenEye OEToolkits	2.0.7	3-[3-[[(4-bromophenyl)methylamino]methyl]indol-1-yl]-~{N}-methyl-propanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Brc1ccc(cc1)CNCc1cn(CCC(=O)NC)c2ccccc21
InChI	InChI	1.06	InChI=1S/C20H22BrN3O/c1-22-20(25)10-11-24-14-16(18-4-2-3-5-19(18)24)13-23-12-15-6-8-17(21)9-7-15/h2-9,14,23H,10-13H2,1H3,(H,22,25)
InChIKey	InChI	1.06	KSZKVCZXASDIAD-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CNC(=O)CCn1cc(CNCc2ccc(Br)cc2)c3ccccc13
SMILES	CACTVS	3.385	CNC(=O)CCn1cc(CNCc2ccc(Br)cc2)c3ccccc13
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CNC(=O)CCn1cc(c2c1cccc2)CNCc3ccc(cc3)Br
SMILES	OpenEye OEToolkits	2.0.7	CNC(=O)CCn1cc(c2c1cccc2)CNCc3ccc(cc3)Br

246704

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