NL3

3-{[6-(7-chloro-1-benzothiophen-2-yl)-1H-indol-1-yl]methyl}-1H-pyrazole-5-carboxylic acid

Created:	2021-04-05
Last modified:	2021-06-23

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1 entries where NL3 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	42
Chiral Atom Count	0
Bond Count	46
Aromatic Bond Count	25

2D diagram of NL3

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Chemical Component Summary
Name	3-{[6-(7-chloro-1-benzothiophen-2-yl)-1H-indol-1-yl]methyl}-1H-pyrazole-5-carboxylic acid
Systematic Name (OpenEye OEToolkits)	3-[[6-(7-chloranyl-1-benzothiophen-2-yl)indol-1-yl]methyl]-1~{H}-pyrazole-5-carboxylic acid
Formula	C₂₁ H₁₄ Cl N₃ O₂ S
Molecular Weight	407.873
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)c1cc(n[NH]1)Cn1ccc2ccc(cc21)c1cc2cccc(Cl)c2s1
SMILES	CACTVS	3.385	OC(=O)c1[nH]nc(Cn2ccc3ccc(cc23)c4sc5c(Cl)cccc5c4)c1
SMILES	OpenEye OEToolkits	2.0.7	c1cc2cc(sc2c(c1)Cl)c3ccc4ccn(c4c3)Cc5cc([nH]n5)C(=O)O
Canonical SMILES	CACTVS	3.385	OC(=O)c1[nH]nc(Cn2ccc3ccc(cc23)c4sc5c(Cl)cccc5c4)c1
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1cc2cc(sc2c(c1)Cl)c3ccc4ccn(c4c3)Cc5cc([nH]n5)C(=O)O
InChI	InChI	1.03	InChI=1S/C21H14ClN3O2S/c22-16-3-1-2-14-9-19(28-20(14)16)13-5-4-12-6-7-25(18(12)8-13)11-15-10-17(21(26)27)24-23-15/h1-10H,11H2,(H,23,24)(H,26,27)
InChIKey	InChI	1.03	YGJVVGJDTMKYJP-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	154578320

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