E7V

4-bromo-6-[(3,4-dichlorophenyl)sulfanyl]-1-{[4-(dimethylcarbamoyl)phenyl]methyl}-1H-indole-2-carboxylic acid

Created:	2017-12-06
Last modified:	2018-02-28

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1 entries where E7V is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	53
Chiral Atom Count	0
Bond Count	56
Aromatic Bond Count	22

2D diagram of E7V

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Chemical Component Summary
Name	4-bromo-6-[(3,4-dichlorophenyl)sulfanyl]-1-{[4-(dimethylcarbamoyl)phenyl]methyl}-1H-indole-2-carboxylic acid
Systematic Name (OpenEye OEToolkits)	4-bromanyl-6-(3,4-dichlorophenyl)sulfanyl-1-[[4-(dimethylcarbamoyl)phenyl]methyl]indole-2-carboxylic acid
Formula	C₂₅ H₁₉ Br Cl₂ N₂ O₃ S
Molecular Weight	578.305
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c32c(cc(Sc1cc(c(Cl)cc1)Cl)cc2Br)n(c(c3)C(O)=O)Cc4ccc(cc4)C(=O)N(C)C
SMILES	CACTVS	3.385	CN(C)C(=O)c1ccc(Cn2c(cc3c(Br)cc(Sc4ccc(Cl)c(Cl)c4)cc23)C(O)=O)cc1
SMILES	OpenEye OEToolkits	2.0.6	CN(C)C(=O)c1ccc(cc1)Cn2c3cc(cc(c3cc2C(=O)O)Br)Sc4ccc(c(c4)Cl)Cl
Canonical SMILES	CACTVS	3.385	CN(C)C(=O)c1ccc(Cn2c(cc3c(Br)cc(Sc4ccc(Cl)c(Cl)c4)cc23)C(O)=O)cc1
Canonical SMILES	OpenEye OEToolkits	2.0.6	CN(C)C(=O)c1ccc(cc1)Cn2c3cc(cc(c3cc2C(=O)O)Br)Sc4ccc(c(c4)Cl)Cl
InChI	InChI	1.03	InChI=1S/C25H19BrCl2N2O3S/c1-29(2)24(31)15-5-3-14(4-6-15)13-30-22-11-17(34-16-7-8-20(27)21(28)10-16)9-19(26)18(22)12-23(30)25(32)33/h3-12H,13H2,1-2H3,(H,32,33)
InChIKey	InChI	1.03	MJYFVDNMTKLGTH-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	132281917

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