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Summary Geometry Related PDB entries

9IM

Summary

Name:	1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-2,3-dihydro-1H-indole-6-carboxamide
Formula:	C25 H19 Cl F4 N2 O2
Formal charge:	0
Formula weight:	490.877 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-2,3-dihydro-1H-indole-6-carboxamide
OpenEye OEToolkits	2.0.7	1-[(2-chloranyl-6-fluoranyl-phenyl)methyl]-3,3-dimethyl-2-oxidanylidene-~{N}-[[2,4,6-tris(fluoranyl)phenyl]methyl]indole-6-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1cc(F)cc(F)c1CNC(=O)c1ccc2c(c1)N(Cc1c(F)cccc1Cl)C(=O)C2(C)C
InChI	InChI	1.03	InChI=1S/C25H19ClF4N2O2/c1-25(2)17-7-6-13(23(33)31-11-15-20(29)9-14(27)10-21(15)30)8-22(17)32(24(25)34)12-16-18(26)4-3-5-19(16)28/h3-10H,11-12H2,1-2H3,(H,31,33)
InChIKey	InChI	1.03	OEBVYNULNKSONR-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC1(C)C(=O)N(Cc2c(F)cccc2Cl)c3cc(ccc13)C(=O)NCc4c(F)cc(F)cc4F
SMILES	CACTVS	3.385	CC1(C)C(=O)N(Cc2c(F)cccc2Cl)c3cc(ccc13)C(=O)NCc4c(F)cc(F)cc4F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC1(c2ccc(cc2N(C1=O)Cc3c(cccc3Cl)F)C(=O)NCc4c(cc(cc4F)F)F)C
SMILES	OpenEye OEToolkits	2.0.7	CC1(c2ccc(cc2N(C1=O)Cc3c(cccc3Cl)F)C(=O)NCc4c(cc(cc4F)F)F)C

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数据于2024-07-10公开中

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