1-(4-bromo-2,6-difluorophenyl)-7-fluoro-2-(2-fluoro-2-methylbutyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2,6-difluorophenyl)-2-[2-(fluoromethyl)butyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2,6-difluorophenyl)-3-methyl-2-(2-methylbutyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;2-[[1-(4-bromo-2,6-difluorophenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]butanenitrile;1-(4-bromo-2,6-difluorophenyl)-3-methyl-2-[2-(trifluoromethyl)butyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole

C115H116Br5F16N11 — CID 158386878

About 1-(4-bromo-2,6-difluorophenyl)-7-fluoro-2-(2-fluoro-2-methylbutyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2,6-difluorophenyl)-2-[2-(fluoromethyl)butyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2,6-difluorophenyl)-3-methyl-2-(2-methylbutyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;2-[[1-(4-bromo-2,6-difluorophenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]butanenitrile;1-(4-bromo-2,6-difluorophenyl)-3-methyl-2-[2-(trifluoromethyl)butyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole

1-(4-bromo-2,6-difluorophenyl)-7-fluoro-2-(2-fluoro-2-methylbutyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2,6-difluorophenyl)-2-[2-(fluoromethyl)butyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2,6-difluorophenyl)-3-methyl-2-(2-methylbutyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;2-[[1-(4-bromo-2,6-difluorophenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]butanenitrile;1-(4-bromo-2,6-difluorophenyl)-3-methyl-2-[2-(trifluoromethyl)butyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 158386878) has the molecular formula C115H116Br5F16N11 and a molecular weight of 2355.76 g/mol. Its IUPAC name is 1-(4-bromo-2,6-difluorophenyl)-7-fluoro-2-(2-fluoro-2-methylbutyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2,6-difluorophenyl)-2-[2-(fluoromethyl)butyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2,6-difluorophenyl)-3-methyl-2-(2-methylbutyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;2-[[1-(4-bromo-2,6-difluorophenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]butanenitrile;1-(4-bromo-2,6-difluorophenyl)-3-methyl-2-[2-(trifluoromethyl)butyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

• Compound Name: 1-(4-bromo-2,6-difluorophenyl)-7-fluoro-2-(2-fluoro-2-methylbutyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2,6-difluorophenyl)-2-[2-(fluoromethyl)butyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2,6-difluorophenyl)-3-methyl-2-(2-methylbutyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;2-[[1-(4-bromo-2,6-difluorophenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]butanenitrile;1-(4-bromo-2,6-difluorophenyl)-3-methyl-2-[2-(trifluoromethyl)butyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
• PubChem CID: 158386878
• Molecular Formula: C115H116Br5F16N11
• Molecular Weight: 2355.76 g/mol
• Exact Mass: 2349.51
• IUPAC Name: 1-(4-bromo-2,6-difluorophenyl)-7-fluoro-2-(2-fluoro-2-methylbutyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2,6-difluorophenyl)-2-[2-(fluoromethyl)butyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2,6-difluorophenyl)-3-methyl-2-(2-methylbutyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;2-[[1-(4-bromo-2,6-difluorophenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]butanenitrile;1-(4-bromo-2,6-difluorophenyl)-3-methyl-2-[2-(trifluoromethyl)butyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
• SMILES: CCC(C#N)CN1C(C)Cc2c([nH]c3ccccc23)C1c1c(F)cc(Br)cc1F.CCC(C)(F)CN1C(C)Cc2c([nH]c3cc(F)ccc23)C1c1c(F)cc(Br)cc1F.CCC(C)CN1C(C)Cc2c([nH]c3ccccc23)C1c1c(F)cc(Br)cc1F.CCC(CF)CN1C(C)Cc2c([nH]c3ccccc23)C1c1c(F)cc(Br)cc1F.CCC(CN1C(C)Cc2c([nH]c3ccccc23)C1c1c(F)cc(Br)cc1F)C(F)(F)F
• InChI: InChI=1S/C23H22BrF5N2.C23H23BrF4N2.C23H24BrF3N2.C23H22BrF2N3.C23H25BrF2N2/c1-3-13(23(27,28)29)11-31-12(2)8-16-15-6-4-5-7-19(15)30-21(16)22(31)20-17(25)9-14(24)10-18(20)26;1-4-23(3,28)11-30-12(2)7-16-15-6-5-14(25)10-19(15)29-21(16)22(30)20-17(26)8-13(24)9-18(20)27;1-3-14(11-25)12-29-13(2)8-17-16-6-4-5-7-20(16)28-22(17)23(29)21-18(26)9-15(24)10-19(21)27;1-3-14(11-27)12-29-13(2)8-17-16-6-4-5-7-20(16)28-22(17)23(29)21-18(25)9-15(24)10-19(21)26;1-4-13(2)12-28-14(3)9-17-16-7-5-6-8-20(16)27-22(17)23(28)21-18(25)10-15(24)11-19(21)26/h4-7,9-10,12-13,22,30H,3,8,11H2,1-2H3;5-6,8-10,12,22,29H,4,7,11H2,1-3H3;4-7,9-10,13-14,23,28H,3,8,11-12H2,1-2H3;4-7,9-10,13-14,23,28H,3,8,12H2,1-2H3;5-8,10-11,13-14,23,27H,4,9,12H2,1-3H3
• InChIKey: GWLZOMYXHYKPEX-UHFFFAOYSA-N
• XLogP: 33.18
• TPSA: 118.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 21
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2355.76
LogP ≤ 5	33.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2,6-difluorophenyl)-7-fluoro-2-(2-fluoro-2-methylbutyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2,6-difluorophenyl)-2-[2-(fluoromethyl)butyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2,6-difluorophenyl)-3-methyl-2-(2-methylbutyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;2-[[1-(4-bromo-2,6-difluorophenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]butanenitrile;1-(4-bromo-2,6-difluorophenyl)-3-methyl-2-[2-(trifluoromethyl)butyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The IUPAC name of 1-(4-bromo-2,6-difluorophenyl)-7-fluoro-2-(2-fluoro-2-methylbutyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2,6-difluorophenyl)-2-[2-(fluoromethyl)butyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2,6-difluorophenyl)-3-methyl-2-(2-methylbutyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;2-[[1-(4-bromo-2,6-difluorophenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]butanenitrile;1-(4-bromo-2,6-difluorophenyl)-3-methyl-2-[2-(trifluoromethyl)butyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 158386878) is 1-(4-bromo-2,6-difluorophenyl)-7-fluoro-2-(2-fluoro-2-methylbutyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2,6-difluorophenyl)-2-[2-(fluoromethyl)butyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2,6-difluorophenyl)-3-methyl-2-(2-methylbutyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;2-[[1-(4-bromo-2,6-difluorophenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]butanenitrile;1-(4-bromo-2,6-difluorophenyl)-3-methyl-2-[2-(trifluoromethyl)butyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole.

What is the SMILES notation for 1-(4-bromo-2,6-difluorophenyl)-7-fluoro-2-(2-fluoro-2-methylbutyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2,6-difluorophenyl)-2-[2-(fluoromethyl)butyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2,6-difluorophenyl)-3-methyl-2-(2-methylbutyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;2-[[1-(4-bromo-2,6-difluorophenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]butanenitrile;1-(4-bromo-2,6-difluorophenyl)-3-methyl-2-[2-(trifluoromethyl)butyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The canonical SMILES for 1-(4-bromo-2,6-difluorophenyl)-7-fluoro-2-(2-fluoro-2-methylbutyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2,6-difluorophenyl)-2-[2-(fluoromethyl)butyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2,6-difluorophenyl)-3-methyl-2-(2-methylbutyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;2-[[1-(4-bromo-2,6-difluorophenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]butanenitrile;1-(4-bromo-2,6-difluorophenyl)-3-methyl-2-[2-(trifluoromethyl)butyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole is CCC(C#N)CN1C(C)Cc2c([nH]c3ccccc23)C1c1c(F)cc(Br)cc1F.CCC(C)(F)CN1C(C)Cc2c([nH]c3cc(F)ccc23)C1c1c(F)cc(Br)cc1F.CCC(C)CN1C(C)Cc2c([nH]c3ccccc23)C1c1c(F)cc(Br)cc1F.CCC(CF)CN1C(C)Cc2c([nH]c3ccccc23)C1c1c(F)cc(Br)cc1F.CCC(CN1C(C)Cc2c([nH]c3ccccc23)C1c1c(F)cc(Br)cc1F)C(F)(F)F.

What is the InChIKey of 1-(4-bromo-2,6-difluorophenyl)-7-fluoro-2-(2-fluoro-2-methylbutyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2,6-difluorophenyl)-2-[2-(fluoromethyl)butyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2,6-difluorophenyl)-3-methyl-2-(2-methylbutyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;2-[[1-(4-bromo-2,6-difluorophenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]butanenitrile;1-(4-bromo-2,6-difluorophenyl)-3-methyl-2-[2-(trifluoromethyl)butyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The InChIKey is GWLZOMYXHYKPEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrF5N2.C23H23BrF4N2.C23H24BrF3N2.C23H22BrF2N3.C23H25BrF2N2/c1-3-13(23(27,28)29)11-31-12(2)8-16-15-6-4-5-7-19(15)30-21(16)22(31)20-17(25)9-14(24)10-18(20)26;1-4-23(3,28)11-30-12(2)7-16-15-6-5-14(25)10-19(15)29-21(16)22(30)20-17(26)8-13(24)9-18(20)27;1-3-14(11-25)12-29-13(2)8-17-16-6-4-5-7-20(16)28-22(17)23(29)21-18(26)9-15(24)10-19(21)27;1-3-14(11-27)12-29-13(2)8-17-16-6-4-5-7-20(16)28-22(17)23(29)21-18(25)9-15(24)10-19(21)26;1-4-13(2)12-28-14(3)9-17-16-7-5-6-8-20(16)27-22(17)23(28)21-18(25)10-15(24)11-19(21)26/h4-7,9-10,12-13,22,30H,3,8,11H2,1-2H3;5-6,8-10,12,22,29H,4,7,11H2,1-3H3;4-7,9-10,13-14,23,28H,3,8,11-12H2,1-2H3;4-7,9-10,13-14,23,28H,3,8,12H2,1-2H3;5-8,10-11,13-14,23,27H,4,9,12H2,1-3H3.

What are the key properties of 1-(4-bromo-2,6-difluorophenyl)-7-fluoro-2-(2-fluoro-2-methylbutyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2,6-difluorophenyl)-2-[2-(fluoromethyl)butyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2,6-difluorophenyl)-3-methyl-2-(2-methylbutyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;2-[[1-(4-bromo-2,6-difluorophenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]butanenitrile;1-(4-bromo-2,6-difluorophenyl)-3-methyl-2-[2-(trifluoromethyl)butyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?

1-(4-bromo-2,6-difluorophenyl)-7-fluoro-2-(2-fluoro-2-methylbutyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2,6-difluorophenyl)-2-[2-(fluoromethyl)butyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2,6-difluorophenyl)-3-methyl-2-(2-methylbutyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;2-[[1-(4-bromo-2,6-difluorophenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]butanenitrile;1-(4-bromo-2,6-difluorophenyl)-3-methyl-2-[2-(trifluoromethyl)butyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 2355.76 g/mol, XLogP of 33.18, 21 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-bromo-2,6-difluorophenyl)-7-fluoro-2-(2-fluoro-2-methylbutyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2,6-difluorophenyl)-2-[2-(fluoromethyl)butyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2,6-difluorophenyl)-3-methyl-2-(2-methylbutyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;2-[[1-(4-bromo-2,6-difluorophenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]butanenitrile;1-(4-bromo-2,6-difluorophenyl)-3-methyl-2-[2-(trifluoromethyl)butyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 158386878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).