5-bromo-2-(2,6-difluorophenyl)-3-methyl-1H-indole;(4-bromophenyl)hydrazine;2-(2,6-difluorophenyl)-3-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indole;1-(2,6-difluorophenyl)propan-1-one;[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid

C55H45BBr2F12N8O3 — CID 159883627

IUPAC5-bromo-2-(2,6-difluorophenyl)-3-methyl-1H-indole;(4-bromophenyl)hydrazine;2-(2,6-difluorophenyl)-3-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indole;1-(2,6-difluorophenyl)propan-1-one;[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid
SMILESCCC(=O)c1c(F)cccc1F.Cc1c(-c2c(F)cccc2F)[nH]c2ccc(-c3cc(C(F)(F)F)nn3C)cc12.Cc1c(-c2c(F)cccc2F)[nH]c2ccc(Br)cc12.Cn1nc(C(F)(F)F)cc1B(O)O.NNc1ccc(Br)cc1
InChIInChI=1S/C20H14F5N3.C15H10BrF2N.C9H8F2O.C6H7BrN2.C5H6BF3N2O2/c1-10-12-8-11(16-9-17(20(23,24)25)27-28(16)2)6-7-15(12)26-19(10)18-13(21)4-3-5-14(18)22;1-8-10-7-9(16)5-6-13(10)19-15(8)14-11(17)3-2-4-12(14)18;1-2-8(12)9-6(10)4-3-5-7(9)11;7-5-1-3-6(9-8)4-2-5;1-11-4(6(12)13)2-3(10-11)5(7,8)9/h3-9,26H,1-2H3;2-7,19H,1H3;3-5H,2H2,1H3;1-4,9H,8H2;2,12-13H,1H3
InChIKeyNTVVCJRPVIRELN-UHFFFAOYSA-N
MW1264.61 g/mol
LogP14.44
Rot. Bonds7

About 5-bromo-2-(2,6-difluorophenyl)-3-methyl-1H-indole;(4-bromophenyl)hydrazine;2-(2,6-difluorophenyl)-3-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indole;1-(2,6-difluorophenyl)propan-1-one;[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid

5-bromo-2-(2,6-difluorophenyl)-3-methyl-1H-indole;(4-bromophenyl)hydrazine;2-(2,6-difluorophenyl)-3-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indole;1-(2,6-difluorophenyl)propan-1-one;[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid (PubChem CID 159883627) has the molecular formula C55H45BBr2F12N8O3 and a molecular weight of 1264.61 g/mol. Its IUPAC name is 5-bromo-2-(2,6-difluorophenyl)-3-methyl-1H-indole;(4-bromophenyl)hydrazine;2-(2,6-difluorophenyl)-3-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indole;1-(2,6-difluorophenyl)propan-1-one;[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid.

Molecular Properties

Compound Name5-bromo-2-(2,6-difluorophenyl)-3-methyl-1H-indole;(4-bromophenyl)hydrazine;2-(2,6-difluorophenyl)-3-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indole;1-(2,6-difluorophenyl)propan-1-one;[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid
PubChem CID159883627
Molecular FormulaC55H45BBr2F12N8O3
Molecular Weight1264.61 g/mol
Exact Mass1262.19
IUPAC Name5-bromo-2-(2,6-difluorophenyl)-3-methyl-1H-indole;(4-bromophenyl)hydrazine;2-(2,6-difluorophenyl)-3-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indole;1-(2,6-difluorophenyl)propan-1-one;[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid
SMILESCCC(=O)c1c(F)cccc1F.Cc1c(-c2c(F)cccc2F)[nH]c2ccc(-c3cc(C(F)(F)F)nn3C)cc12.Cc1c(-c2c(F)cccc2F)[nH]c2ccc(Br)cc12.Cn1nc(C(F)(F)F)cc1B(O)O.NNc1ccc(Br)cc1
InChIInChI=1S/C20H14F5N3.C15H10BrF2N.C9H8F2O.C6H7BrN2.C5H6BF3N2O2/c1-10-12-8-11(16-9-17(20(23,24)25)27-28(16)2)6-7-15(12)26-19(10)18-13(21)4-3-5-14(18)22;1-8-10-7-9(16)5-6-13(10)19-15(8)14-11(17)3-2-4-12(14)18;1-2-8(12)9-6(10)4-3-5-7(9)11;7-5-1-3-6(9-8)4-2-5;1-11-4(6(12)13)2-3(10-11)5(7,8)9/h3-9,26H,1-2H3;2-7,19H,1H3;3-5H,2H2,1H3;1-4,9H,8H2;2,12-13H,1H3
InChIKeyNTVVCJRPVIRELN-UHFFFAOYSA-N
XLogP14.44
TPSA162.80 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001264.61
LogP ≤ 514.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-bromo-2-(2,6-difluorophenyl)-3-methyl-1H-indole;(4-bromophenyl)hydrazine;2-(2,6-difluorophenyl)-3-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indole;1-(2,6-difluorophenyl)propan-1-one;[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid with MolForge

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Related Compounds

5-bromo-2-(2,6-difluorophenyl)-1H-indole;2-(2,6-difluorophenyl)-5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indole;2-(2,6-difluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
CID 158190243
4-bromo-2-(2-cyclohexylethynyl)aniline;5-bromo-2-cyclohexyl-1H-indole;4-bromo-2-iodoaniline;2-cyclohexyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indole;ethynylcyclohexane;[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid
CID 161798657
5-bromo-1H-indol-3-amine;1-(5-bromo-1H-indol-3-yl)-6,6,6-trifluorohexan-2-one;1-[5-[1-(4-ethylphenyl)pyrazol-4-yl]-1H-indol-3-yl]-6,6,6-trifluorohexan-2-one;1-(4-ethylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;3,3,3-trifluoropropan-1-amine
CID 167705543
4-bromo-N-[(E)-1-(2,6-difluorophenyl)ethylideneamino]aniline;5-bromo-2-(2,6-difluorophenyl)-1H-indole;(4-bromophenyl)hydrazine;1-(2,6-difluorophenyl)ethanone;2-(2,6-difluorophenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indole
CID 172954773
1-bromo-2,4-difluorobenzene;1-(5-bromo-2,4-difluorophenyl)ethanone;5-bromo-6-fluoro-1,3-dimethylindazole;5-bromo-6-fluoro-3-methyl-2H-indazole;1-[5-[(3,5-dimethylpyrazol-1-yl)methyl]-2-fluorophenyl]piperazine;6-fluoro-1,3-dimethyl-5-piperazin-1-ylindazole
CID 159762799
4-bromo-N-[(E)-1-(2-chloro-6-fluorophenyl)ethylideneamino]aniline;5-bromo-2-(2-chloro-6-fluorophenyl)-1H-indole;1-(2-chloro-6-fluorophenyl)ethanone;2-(2-chloro-6-fluorophenyl)-5-(2-ethyl-5-methylpyrazol-3-yl)-1H-indole;2-(2-chloro-6-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
CID 172988242

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2,6-difluorophenyl)-3-methyl-1H-indole;(4-bromophenyl)hydrazine;2-(2,6-difluorophenyl)-3-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indole;1-(2,6-difluorophenyl)propan-1-one;[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid?
The IUPAC name of 5-bromo-2-(2,6-difluorophenyl)-3-methyl-1H-indole;(4-bromophenyl)hydrazine;2-(2,6-difluorophenyl)-3-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indole;1-(2,6-difluorophenyl)propan-1-one;[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid (CID 159883627) is 5-bromo-2-(2,6-difluorophenyl)-3-methyl-1H-indole;(4-bromophenyl)hydrazine;2-(2,6-difluorophenyl)-3-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indole;1-(2,6-difluorophenyl)propan-1-one;[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid.
What is the SMILES notation for 5-bromo-2-(2,6-difluorophenyl)-3-methyl-1H-indole;(4-bromophenyl)hydrazine;2-(2,6-difluorophenyl)-3-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indole;1-(2,6-difluorophenyl)propan-1-one;[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid?
The canonical SMILES for 5-bromo-2-(2,6-difluorophenyl)-3-methyl-1H-indole;(4-bromophenyl)hydrazine;2-(2,6-difluorophenyl)-3-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indole;1-(2,6-difluorophenyl)propan-1-one;[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid is CCC(=O)c1c(F)cccc1F.Cc1c(-c2c(F)cccc2F)[nH]c2ccc(-c3cc(C(F)(F)F)nn3C)cc12.Cc1c(-c2c(F)cccc2F)[nH]c2ccc(Br)cc12.Cn1nc(C(F)(F)F)cc1B(O)O.NNc1ccc(Br)cc1.
What is the InChIKey of 5-bromo-2-(2,6-difluorophenyl)-3-methyl-1H-indole;(4-bromophenyl)hydrazine;2-(2,6-difluorophenyl)-3-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indole;1-(2,6-difluorophenyl)propan-1-one;[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid?
The InChIKey is NTVVCJRPVIRELN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F5N3.C15H10BrF2N.C9H8F2O.C6H7BrN2.C5H6BF3N2O2/c1-10-12-8-11(16-9-17(20(23,24)25)27-28(16)2)6-7-15(12)26-19(10)18-13(21)4-3-5-14(18)22;1-8-10-7-9(16)5-6-13(10)19-15(8)14-11(17)3-2-4-12(14)18;1-2-8(12)9-6(10)4-3-5-7(9)11;7-5-1-3-6(9-8)4-2-5;1-11-4(6(12)13)2-3(10-11)5(7,8)9/h3-9,26H,1-2H3;2-7,19H,1H3;3-5H,2H2,1H3;1-4,9H,8H2;2,12-13H,1H3.
What are the key properties of 5-bromo-2-(2,6-difluorophenyl)-3-methyl-1H-indole;(4-bromophenyl)hydrazine;2-(2,6-difluorophenyl)-3-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indole;1-(2,6-difluorophenyl)propan-1-one;[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid?
5-bromo-2-(2,6-difluorophenyl)-3-methyl-1H-indole;(4-bromophenyl)hydrazine;2-(2,6-difluorophenyl)-3-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indole;1-(2,6-difluorophenyl)propan-1-one;[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid has a molecular weight of 1264.61 g/mol, XLogP of 14.44, 7 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2,6-difluorophenyl)-3-methyl-1H-indole;(4-bromophenyl)hydrazine;2-(2,6-difluorophenyl)-3-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indole;1-(2,6-difluorophenyl)propan-1-one;[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid is sourced from PubChem (CID 159883627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).