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

C54H42BBrF9N5O2 — CID 158190243

About 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

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 (PubChem CID 158190243) has the molecular formula C54H42BBrF9N5O2 and a molecular weight of 1054.66 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 158190243
• Molecular Formula: C54H42BBrF9N5O2
• Molecular Weight: 1054.66 g/mol
• Exact Mass: 1053.25
• IUPAC Name: 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
• SMILES: CC1(C)OB(c2ccc3[nH]c(-c4c(F)cccc4F)cc3c2)OC1(C)C.CCn1nc(C(F)(F)F)cc1-c1ccc2[nH]c(-c3c(F)cccc3F)cc2c1.Fc1cccc(F)c1-c1cc2cc(Br)ccc2[nH]1
• InChI: InChI=1S/C20H20BF2NO2.C20H14F5N3.C14H8BrF2N/c1-19(2)20(3,4)26-21(25-19)13-8-9-16-12(10-13)11-17(24-16)18-14(22)6-5-7-15(18)23;1-2-28-17(10-18(27-28)20(23,24)25)11-6-7-15-12(8-11)9-16(26-15)19-13(21)4-3-5-14(19)22;15-9-4-5-12-8(6-9)7-13(18-12)14-10(16)2-1-3-11(14)17/h5-11,24H,1-4H3;3-10,26H,2H2,1H3;1-7,18H
• InChIKey: FZQWRASKAIWUDZ-UHFFFAOYSA-N
• XLogP: 15.30
• TPSA: 83.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1054.66
LogP ≤ 5	15.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC1(C)OB(c2ccc3[nH]c(-c4c(F)cccc4F)cc3c2)OC1(C)C.CCn1nc(C(F)(F)F)cc1-c1ccc2[nH]c(-c3c(F)cccc3F)cc2c1.Fc1cccc(F)c1-c1cc2cc(Br)ccc2[nH]1.

What is the InChIKey of 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?

The InChIKey is FZQWRASKAIWUDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BF2NO2.C20H14F5N3.C14H8BrF2N/c1-19(2)20(3,4)26-21(25-19)13-8-9-16-12(10-13)11-17(24-16)18-14(22)6-5-7-15(18)23;1-2-28-17(10-18(27-28)20(23,24)25)11-6-7-15-12(8-11)9-16(26-15)19-13(21)4-3-5-14(19)22;15-9-4-5-12-8(6-9)7-13(18-12)14-10(16)2-1-3-11(14)17/h5-11,24H,1-4H3;3-10,26H,2H2,1H3;1-7,18H.

What are the key properties of 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?

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 has a molecular weight of 1054.66 g/mol, XLogP of 15.30, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 158190243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).