4NY

4-{(Z)-2-[6-chloro-1-(4-fluorobenzyl)-1H-indol-3-yl]-1-cyanoethenyl}benzoic acid

Created:	2015-04-23
Last modified:	2015-10-14

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1 entries where 4NY is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	47
Chiral Atom Count	0
Bond Count	50
Aromatic Bond Count	22

2D diagram of 4NY

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Chemical Component Summary
Name	4-{(Z)-2-[6-chloro-1-(4-fluorobenzyl)-1H-indol-3-yl]-1-cyanoethenyl}benzoic acid
Systematic Name (OpenEye OEToolkits)	4-[(Z)-2-[6-chloranyl-1-[(4-fluorophenyl)methyl]indol-3-yl]-1-cyano-ethenyl]benzoic acid
Formula	C₂₅ H₁₆ Cl F N₂ O₂
Molecular Weight	430.858
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(=O)(O)c1ccc(cc1)C(C#N)=[C@H]c4c2ccc(cc2n(Cc3ccc(cc3)F)c4)Cl
SMILES	CACTVS	3.385	OC(=O)c1ccc(cc1)C(=Cc2cn(Cc3ccc(F)cc3)c4cc(Cl)ccc24)C#N
SMILES	OpenEye OEToolkits	1.9.2	c1cc(ccc1Cn2cc(c3c2cc(cc3)Cl)C=C(C#N)c4ccc(cc4)C(=O)O)F
Canonical SMILES	CACTVS	3.385	OC(=O)c1ccc(cc1)C(=C/c2cn(Cc3ccc(F)cc3)c4cc(Cl)ccc24)/C#N
Canonical SMILES	OpenEye OEToolkits	1.9.2	c1cc(ccc1Cn2cc(c3c2cc(cc3)Cl)/C=C(\C#N)/c4ccc(cc4)C(=O)O)F
InChI	InChI	1.03	InChI=1S/C25H16ClFN2O2/c26-21-7-10-23-20(11-19(13-28)17-3-5-18(6-4-17)25(30)31)15-29(24(23)12-21)14-16-1-8-22(27)9-2-16/h1-12,15H,14H2,(H,30,31)/b19-11+
InChIKey	InChI	1.03	KOJRGZHWAHYXMU-YBFXNURJSA-N

Related Resource References

Resource Name	Reference
PubChem	91936956

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