1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluorobutyl)-5-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluorobutyl)-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2,6-difluorophenyl)-5-fluoro-2-(2-fluoro-2-methylbutyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2-fluorophenyl)-2-(2,2-difluorobutyl)-5-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromophenyl)-2-(2,2-difluorobutyl)-5-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

C₁₁₁H₁₀₆Br₅F₂₁N₁₀ — CID 160623458

About 1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluorobutyl)-5-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluorobutyl)-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2,6-difluorophenyl)-5-fluoro-2-(2-fluoro-2-methylbutyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2-fluorophenyl)-2-(2,2-difluorobutyl)-5-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromophenyl)-2-(2,2-difluorobutyl)-5-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluorobutyl)-5-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluorobutyl)-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2,6-difluorophenyl)-5-fluoro-2-(2-fluoro-2-methylbutyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2-fluorophenyl)-2-(2,2-difluorobutyl)-5-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromophenyl)-2-(2,2-difluorobutyl)-5-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 160623458) has the molecular formula C₁₁₁H₁₀₆Br₅F₂₁N₁₀ and a molecular weight of 2378.62 g/mol. Its IUPAC name is 1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluorobutyl)-5-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluorobutyl)-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2,6-difluorophenyl)-5-fluoro-2-(2-fluoro-2-methylbutyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2-fluorophenyl)-2-(2,2-difluorobutyl)-5-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromophenyl)-2-(2,2-difluorobutyl)-5-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

• Compound Name: 1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluorobutyl)-5-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluorobutyl)-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2,6-difluorophenyl)-5-fluoro-2-(2-fluoro-2-methylbutyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2-fluorophenyl)-2-(2,2-difluorobutyl)-5-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromophenyl)-2-(2,2-difluorobutyl)-5-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
• PubChem CID: 160623458
• Molecular Formula: C₁₁₁H₁₀₆Br₅F₂₁N₁₀
• Molecular Weight: 2378.62 g/mol
• Exact Mass: 2372.42
• IUPAC Name: 1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluorobutyl)-5-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluorobutyl)-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2,6-difluorophenyl)-5-fluoro-2-(2-fluoro-2-methylbutyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2-fluorophenyl)-2-(2,2-difluorobutyl)-5-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromophenyl)-2-(2,2-difluorobutyl)-5-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
• SMILES: CCC(C)(F)CN1C(C)Cc2c([nH]c3cccc(F)c23)C1c1c(F)cc(Br)cc1F.CCC(F)(F)CN1C(C)Cc2c([nH]c3ccc(F)cc23)C1c1c(F)cc(Br)cc1F.CCC(F)(F)CN1C(C)Cc2c([nH]c3cccc(F)c23)C1c1c(F)cc(Br)cc1F.CCC(F)(F)CN1C(C)Cc2c([nH]c3cccc(F)c23)C1c1ccc(Br)cc1.CCC(F)(F)CN1C(C)Cc2c([nH]c3cccc(F)c23)C1c1ccc(Br)cc1F
• InChI: InChI=1S/C23H23BrF4N2.2C22H20BrF5N2.C22H21BrF4N2.C22H22BrF3N2/c1-4-23(3,28)11-30-12(2)8-14-19-15(25)6-5-7-18(19)29-21(14)22(30)20-16(26)9-13(24)10-17(20)27;1-3-22(27,28)10-30-11(2)6-15-14-9-13(24)4-5-18(14)29-20(15)21(30)19-16(25)7-12(23)8-17(19)26;1-3-22(27,28)10-30-11(2)7-13-18-14(24)5-4-6-17(18)29-20(13)21(30)19-15(25)8-12(23)9-16(19)26;1-3-22(26,27)11-29-12(2)9-15-19-16(24)5-4-6-18(19)28-20(15)21(29)14-8-7-13(23)10-17(14)25;1-3-22(25,26)12-28-13(2)11-16-19-17(24)5-4-6-18(19)27-20(16)21(28)14-7-9-15(23)10-8-14/h5-7,9-10,12,22,29H,4,8,11H2,1-3H3;4-5,7-9,11,21,29H,3,6,10H2,1-2H3;4-6,8-9,11,21,29H,3,7,10H2,1-2H3;4-8,10,12,21,28H,3,9,11H2,1-2H3;4-10,13,21,27H,3,11-12H2,1-2H3
• InChIKey: RGZLQFHEVZUULM-UHFFFAOYSA-N
• XLogP: 33.32
• TPSA: 95.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 20
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2378.62
LogP ≤ 5	33.32
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

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)-2-(2,2-difluorobutyl)-5-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluorobutyl)-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2,6-difluorophenyl)-5-fluoro-2-(2-fluoro-2-methylbutyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2-fluorophenyl)-2-(2,2-difluorobutyl)-5-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromophenyl)-2-(2,2-difluorobutyl)-5-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The IUPAC name of 1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluorobutyl)-5-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluorobutyl)-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2,6-difluorophenyl)-5-fluoro-2-(2-fluoro-2-methylbutyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2-fluorophenyl)-2-(2,2-difluorobutyl)-5-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromophenyl)-2-(2,2-difluorobutyl)-5-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 160623458) is 1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluorobutyl)-5-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluorobutyl)-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2,6-difluorophenyl)-5-fluoro-2-(2-fluoro-2-methylbutyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2-fluorophenyl)-2-(2,2-difluorobutyl)-5-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromophenyl)-2-(2,2-difluorobutyl)-5-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.

What is the SMILES notation for 1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluorobutyl)-5-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluorobutyl)-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2,6-difluorophenyl)-5-fluoro-2-(2-fluoro-2-methylbutyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2-fluorophenyl)-2-(2,2-difluorobutyl)-5-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromophenyl)-2-(2,2-difluorobutyl)-5-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The canonical SMILES for 1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluorobutyl)-5-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluorobutyl)-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2,6-difluorophenyl)-5-fluoro-2-(2-fluoro-2-methylbutyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2-fluorophenyl)-2-(2,2-difluorobutyl)-5-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromophenyl)-2-(2,2-difluorobutyl)-5-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is CCC(C)(F)CN1C(C)Cc2c([nH]c3cccc(F)c23)C1c1c(F)cc(Br)cc1F.CCC(F)(F)CN1C(C)Cc2c([nH]c3ccc(F)cc23)C1c1c(F)cc(Br)cc1F.CCC(F)(F)CN1C(C)Cc2c([nH]c3cccc(F)c23)C1c1c(F)cc(Br)cc1F.CCC(F)(F)CN1C(C)Cc2c([nH]c3cccc(F)c23)C1c1ccc(Br)cc1.CCC(F)(F)CN1C(C)Cc2c([nH]c3cccc(F)c23)C1c1ccc(Br)cc1F.

What is the InChIKey of 1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluorobutyl)-5-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluorobutyl)-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2,6-difluorophenyl)-5-fluoro-2-(2-fluoro-2-methylbutyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2-fluorophenyl)-2-(2,2-difluorobutyl)-5-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromophenyl)-2-(2,2-difluorobutyl)-5-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The InChIKey is RGZLQFHEVZUULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrF4N2.2C22H20BrF5N2.C22H21BrF4N2.C22H22BrF3N2/c1-4-23(3,28)11-30-12(2)8-14-19-15(25)6-5-7-18(19)29-21(14)22(30)20-16(26)9-13(24)10-17(20)27;1-3-22(27,28)10-30-11(2)6-15-14-9-13(24)4-5-18(14)29-20(15)21(30)19-16(25)7-12(23)8-17(19)26;1-3-22(27,28)10-30-11(2)7-13-18-14(24)5-4-6-17(18)29-20(13)21(30)19-15(25)8-12(23)9-16(19)26;1-3-22(26,27)11-29-12(2)9-15-19-16(24)5-4-6-18(19)28-20(15)21(29)14-8-7-13(23)10-17(14)25;1-3-22(25,26)12-28-13(2)11-16-19-17(24)5-4-6-18(19)27-20(16)21(28)14-7-9-15(23)10-8-14/h5-7,9-10,12,22,29H,4,8,11H2,1-3H3;4-5,7-9,11,21,29H,3,6,10H2,1-2H3;4-6,8-9,11,21,29H,3,7,10H2,1-2H3;4-8,10,12,21,28H,3,9,11H2,1-2H3;4-10,13,21,27H,3,11-12H2,1-2H3.

What are the key properties of 1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluorobutyl)-5-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluorobutyl)-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2,6-difluorophenyl)-5-fluoro-2-(2-fluoro-2-methylbutyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2-fluorophenyl)-2-(2,2-difluorobutyl)-5-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromophenyl)-2-(2,2-difluorobutyl)-5-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?

1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluorobutyl)-5-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluorobutyl)-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2,6-difluorophenyl)-5-fluoro-2-(2-fluoro-2-methylbutyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2-fluorophenyl)-2-(2,2-difluorobutyl)-5-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromophenyl)-2-(2,2-difluorobutyl)-5-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 2378.62 g/mol, XLogP of 33.32, 20 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluorobutyl)-5-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluorobutyl)-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2,6-difluorophenyl)-5-fluoro-2-(2-fluoro-2-methylbutyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromo-2-fluorophenyl)-2-(2,2-difluorobutyl)-5-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromophenyl)-2-(2,2-difluorobutyl)-5-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 160623458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 160623458 — identifiers, structure, computed properties (public domain)

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