8-bromo-7-fluoro-4,4-dimethyl-9-(trifluoromethyl)-5H-tetrazolo[1,5-a]quinoxaline;7-fluoro-8-(6-fluoro-1-methylsulfonylindol-4-yl)-4,4-dimethyl-9-(trifluoromethyl)-5H-tetrazolo[1,5-a]quinoxaline;6-fluoro-4-methyl-1-methylsulfonylindole

C41H33BrF10N12O4S2 — CID 167613229

IUPAC8-bromo-7-fluoro-4,4-dimethyl-9-(trifluoromethyl)-5H-tetrazolo[1,5-a]quinoxaline;7-fluoro-8-(6-fluoro-1-methylsulfonylindol-4-yl)-4,4-dimethyl-9-(trifluoromethyl)-5H-tetrazolo[1,5-a]quinoxaline;6-fluoro-4-methyl-1-methylsulfonylindole
SMILESCC1(C)Nc2cc(F)c(-c3cc(F)cc4c3ccn4S(C)(=O)=O)c(C(F)(F)F)c2-n2nnnc21.CC1(C)Nc2cc(F)c(Br)c(C(F)(F)F)c2-n2nnnc21.Cc1cc(F)cc2c1ccn2S(C)(=O)=O
InChIInChI=1S/C20H15F5N6O2S.C11H8BrF4N5.C10H10FNO2S/c1-19(2)18-27-28-29-31(18)17-13(26-19)8-12(22)15(16(17)20(23,24)25)11-6-9(21)7-14-10(11)4-5-30(14)34(3,32)33;1-10(2)9-18-19-20-21(9)8-5(17-10)3-4(13)7(12)6(8)11(14,15)16;1-7-5-8(11)6-10-9(7)3-4-12(10)15(2,13)14/h4-8,26H,1-3H3;3,17H,1-2H3;3-6H,1-2H3
InChIKeyLJBAQHOZXTYSFU-UHFFFAOYSA-N
MW1091.81 g/mol
LogP9.19
Rot. Bonds3

About 8-bromo-7-fluoro-4,4-dimethyl-9-(trifluoromethyl)-5H-tetrazolo[1,5-a]quinoxaline;7-fluoro-8-(6-fluoro-1-methylsulfonylindol-4-yl)-4,4-dimethyl-9-(trifluoromethyl)-5H-tetrazolo[1,5-a]quinoxaline;6-fluoro-4-methyl-1-methylsulfonylindole

8-bromo-7-fluoro-4,4-dimethyl-9-(trifluoromethyl)-5H-tetrazolo[1,5-a]quinoxaline;7-fluoro-8-(6-fluoro-1-methylsulfonylindol-4-yl)-4,4-dimethyl-9-(trifluoromethyl)-5H-tetrazolo[1,5-a]quinoxaline;6-fluoro-4-methyl-1-methylsulfonylindole (PubChem CID 167613229) has the molecular formula C41H33BrF10N12O4S2 and a molecular weight of 1091.81 g/mol. Its IUPAC name is 8-bromo-7-fluoro-4,4-dimethyl-9-(trifluoromethyl)-5H-tetrazolo[1,5-a]quinoxaline;7-fluoro-8-(6-fluoro-1-methylsulfonylindol-4-yl)-4,4-dimethyl-9-(trifluoromethyl)-5H-tetrazolo[1,5-a]quinoxaline;6-fluoro-4-methyl-1-methylsulfonylindole.

Molecular Properties

Compound Name8-bromo-7-fluoro-4,4-dimethyl-9-(trifluoromethyl)-5H-tetrazolo[1,5-a]quinoxaline;7-fluoro-8-(6-fluoro-1-methylsulfonylindol-4-yl)-4,4-dimethyl-9-(trifluoromethyl)-5H-tetrazolo[1,5-a]quinoxaline;6-fluoro-4-methyl-1-methylsulfonylindole
PubChem CID167613229
Molecular FormulaC41H33BrF10N12O4S2
Molecular Weight1091.81 g/mol
Exact Mass1090.12
IUPAC Name8-bromo-7-fluoro-4,4-dimethyl-9-(trifluoromethyl)-5H-tetrazolo[1,5-a]quinoxaline;7-fluoro-8-(6-fluoro-1-methylsulfonylindol-4-yl)-4,4-dimethyl-9-(trifluoromethyl)-5H-tetrazolo[1,5-a]quinoxaline;6-fluoro-4-methyl-1-methylsulfonylindole
SMILESCC1(C)Nc2cc(F)c(-c3cc(F)cc4c3ccn4S(C)(=O)=O)c(C(F)(F)F)c2-n2nnnc21.CC1(C)Nc2cc(F)c(Br)c(C(F)(F)F)c2-n2nnnc21.Cc1cc(F)cc2c1ccn2S(C)(=O)=O
InChIInChI=1S/C20H15F5N6O2S.C11H8BrF4N5.C10H10FNO2S/c1-19(2)18-27-28-29-31(18)17-13(26-19)8-12(22)15(16(17)20(23,24)25)11-6-9(21)7-14-10(11)4-5-30(14)34(3,32)33;1-10(2)9-18-19-20-21(9)8-5(17-10)3-4(13)7(12)6(8)11(14,15)16;1-7-5-8(11)6-10-9(7)3-4-12(10)15(2,13)14/h4-8,26H,1-3H3;3,17H,1-2H3;3-6H,1-2H3
InChIKeyLJBAQHOZXTYSFU-UHFFFAOYSA-N
XLogP9.19
TPSA189.40 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds3
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001091.81
LogP ≤ 59.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Analyze 8-bromo-7-fluoro-4,4-dimethyl-9-(trifluoromethyl)-5H-tetrazolo[1,5-a]quinoxaline;7-fluoro-8-(6-fluoro-1-methylsulfonylindol-4-yl)-4,4-dimethyl-9-(trifluoromethyl)-5H-tetrazolo[1,5-a]quinoxaline;6-fluoro-4-methyl-1-methylsulfonylindole with MolForge

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Related Compounds

8-bromo-1,4,4,6-tetramethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline;8-(6-fluoro-1-methylsulfonylindol-4-yl)-1,4,4,6-tetramethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline;6-fluoro-1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
CID 167610446
8-bromo-7-fluoro-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7-fluoro-8-(1H-indol-7-yl)-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;1H-indol-7-ylboronic acid;methane
CID 158118963
8-bromo-7,9-difluoro-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;1-[4-(7,9-difluoro-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl)indol-1-yl]ethanone;methane;1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]ethanone
CID 158214437
8-bromo-9-ethyl-7-fluoro-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;2-[4-(9-ethyl-7-fluoro-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl)-6-fluoroindol-1-yl]ethanol;2-[6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]ethanol
CID 162014363
sodium;8-bromo-9-(difluoromethyl)-7-fluoro-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;9-(difluoromethyl)-7-fluoro-8-(7-fluoro-1H-indol-3-yl)-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;9-(difluoromethyl)-7-fluoro-8-(7-fluoro-1-methylsulfonylindol-3-yl)-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7-fluoro-1-methylsulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;hydroxyazanide
CID 167582448
8-bromo-7,9-difluoro-4,4-dimethyl-5H-tetrazolo[1,5-a]quinoxaline;8-(3-cyclopropyl-1H-indol-7-yl)-7,9-difluoro-4,4-dimethyl-5H-tetrazolo[1,5-a]quinoxaline;3-cyclopropyl-7-methyl-1H-indole
CID 167596730

Frequently Asked Questions

What is the IUPAC name of 8-bromo-7-fluoro-4,4-dimethyl-9-(trifluoromethyl)-5H-tetrazolo[1,5-a]quinoxaline;7-fluoro-8-(6-fluoro-1-methylsulfonylindol-4-yl)-4,4-dimethyl-9-(trifluoromethyl)-5H-tetrazolo[1,5-a]quinoxaline;6-fluoro-4-methyl-1-methylsulfonylindole?
The IUPAC name of 8-bromo-7-fluoro-4,4-dimethyl-9-(trifluoromethyl)-5H-tetrazolo[1,5-a]quinoxaline;7-fluoro-8-(6-fluoro-1-methylsulfonylindol-4-yl)-4,4-dimethyl-9-(trifluoromethyl)-5H-tetrazolo[1,5-a]quinoxaline;6-fluoro-4-methyl-1-methylsulfonylindole (CID 167613229) is 8-bromo-7-fluoro-4,4-dimethyl-9-(trifluoromethyl)-5H-tetrazolo[1,5-a]quinoxaline;7-fluoro-8-(6-fluoro-1-methylsulfonylindol-4-yl)-4,4-dimethyl-9-(trifluoromethyl)-5H-tetrazolo[1,5-a]quinoxaline;6-fluoro-4-methyl-1-methylsulfonylindole.
What is the SMILES notation for 8-bromo-7-fluoro-4,4-dimethyl-9-(trifluoromethyl)-5H-tetrazolo[1,5-a]quinoxaline;7-fluoro-8-(6-fluoro-1-methylsulfonylindol-4-yl)-4,4-dimethyl-9-(trifluoromethyl)-5H-tetrazolo[1,5-a]quinoxaline;6-fluoro-4-methyl-1-methylsulfonylindole?
The canonical SMILES for 8-bromo-7-fluoro-4,4-dimethyl-9-(trifluoromethyl)-5H-tetrazolo[1,5-a]quinoxaline;7-fluoro-8-(6-fluoro-1-methylsulfonylindol-4-yl)-4,4-dimethyl-9-(trifluoromethyl)-5H-tetrazolo[1,5-a]quinoxaline;6-fluoro-4-methyl-1-methylsulfonylindole is CC1(C)Nc2cc(F)c(-c3cc(F)cc4c3ccn4S(C)(=O)=O)c(C(F)(F)F)c2-n2nnnc21.CC1(C)Nc2cc(F)c(Br)c(C(F)(F)F)c2-n2nnnc21.Cc1cc(F)cc2c1ccn2S(C)(=O)=O.
What is the InChIKey of 8-bromo-7-fluoro-4,4-dimethyl-9-(trifluoromethyl)-5H-tetrazolo[1,5-a]quinoxaline;7-fluoro-8-(6-fluoro-1-methylsulfonylindol-4-yl)-4,4-dimethyl-9-(trifluoromethyl)-5H-tetrazolo[1,5-a]quinoxaline;6-fluoro-4-methyl-1-methylsulfonylindole?
The InChIKey is LJBAQHOZXTYSFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F5N6O2S.C11H8BrF4N5.C10H10FNO2S/c1-19(2)18-27-28-29-31(18)17-13(26-19)8-12(22)15(16(17)20(23,24)25)11-6-9(21)7-14-10(11)4-5-30(14)34(3,32)33;1-10(2)9-18-19-20-21(9)8-5(17-10)3-4(13)7(12)6(8)11(14,15)16;1-7-5-8(11)6-10-9(7)3-4-12(10)15(2,13)14/h4-8,26H,1-3H3;3,17H,1-2H3;3-6H,1-2H3.
What are the key properties of 8-bromo-7-fluoro-4,4-dimethyl-9-(trifluoromethyl)-5H-tetrazolo[1,5-a]quinoxaline;7-fluoro-8-(6-fluoro-1-methylsulfonylindol-4-yl)-4,4-dimethyl-9-(trifluoromethyl)-5H-tetrazolo[1,5-a]quinoxaline;6-fluoro-4-methyl-1-methylsulfonylindole?
8-bromo-7-fluoro-4,4-dimethyl-9-(trifluoromethyl)-5H-tetrazolo[1,5-a]quinoxaline;7-fluoro-8-(6-fluoro-1-methylsulfonylindol-4-yl)-4,4-dimethyl-9-(trifluoromethyl)-5H-tetrazolo[1,5-a]quinoxaline;6-fluoro-4-methyl-1-methylsulfonylindole has a molecular weight of 1091.81 g/mol, XLogP of 9.19, 3 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-7-fluoro-4,4-dimethyl-9-(trifluoromethyl)-5H-tetrazolo[1,5-a]quinoxaline;7-fluoro-8-(6-fluoro-1-methylsulfonylindol-4-yl)-4,4-dimethyl-9-(trifluoromethyl)-5H-tetrazolo[1,5-a]quinoxaline;6-fluoro-4-methyl-1-methylsulfonylindole is sourced from PubChem (CID 167613229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).