LX2

[4-(3-{[2-chloro-3-(trifluoromethyl)benzyl](2,2-diphenylethyl)amino}propoxy)-1H-indol-1-yl]acetic acid

Created:	2008-11-24
Last modified:	2011-06-04

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1 entries where LX2 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	76
Chiral Atom Count	0
Bond Count	80
Aromatic Bond Count	28

2D diagram of LX2

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Chemical Component Summary
Name	[4-(3-{[2-chloro-3-(trifluoromethyl)benzyl](2,2-diphenylethyl)amino}propoxy)-1H-indol-1-yl]acetic acid
Systematic Name (OpenEye OEToolkits)	2-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]indol-1-yl]ethanoic acid
Formula	C₃₅ H₃₂ Cl F₃ N₂ O₃
Molecular Weight	621.088
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	FC(F)(F)c1cccc(c1Cl)CN(CC(c2ccccc2)c3ccccc3)CCCOc4cccc5c4ccn5CC(=O)O
SMILES	CACTVS	3.341	OC(=O)Cn1ccc2c(OCCCN(CC(c3ccccc3)c4ccccc4)Cc5cccc(c5Cl)C(F)(F)F)cccc12
SMILES	OpenEye OEToolkits	1.5.0	c1ccc(cc1)C(CN(CCCOc2cccc3c2ccn3CC(=O)O)Cc4cccc(c4Cl)C(F)(F)F)c5ccccc5
Canonical SMILES	CACTVS	3.341	OC(=O)Cn1ccc2c(OCCCN(CC(c3ccccc3)c4ccccc4)Cc5cccc(c5Cl)C(F)(F)F)cccc12
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1ccc(cc1)C(C[N@](CCCOc2cccc3c2ccn3CC(=O)O)Cc4cccc(c4Cl)C(F)(F)F)c5ccccc5
InChI	InChI	1.03	InChI=1S/C35H32ClF3N2O3/c36-34-27(14-7-15-30(34)35(37,38)39)22-40(23-29(25-10-3-1-4-11-25)26-12-5-2-6-13-26)19-9-21-44-32-17-8-16-31-28(32)18-20-41(31)24-33(42)43/h1-8,10-18,20,29H,9,19,21-24H2,(H,42,43)
InChIKey	InChI	1.03	RHWNXOWPCIQOAH-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL446208
PubChem	25147499
ChEMBL	CHEMBL446208

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