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

C68H70Br3F11N6 — CID 157490644

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

1-(4-bromo-2,6-difluorophenyl)-6-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)-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromophenyl)-2-(2,2-difluorobutyl)-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;methane (PubChem CID 157490644) has the molecular formula C68H70Br3F11N6 and a molecular weight of 1420.04 g/mol. Its IUPAC name is 1-(4-bromo-2,6-difluorophenyl)-6-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)-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromophenyl)-2-(2,2-difluorobutyl)-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;methane.

Molecular Properties

• Compound Name: 1-(4-bromo-2,6-difluorophenyl)-6-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)-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromophenyl)-2-(2,2-difluorobutyl)-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;methane
• PubChem CID: 157490644
• Molecular Formula: C68H70Br3F11N6
• Molecular Weight: 1420.04 g/mol
• Exact Mass: 1416.30
• IUPAC Name: 1-(4-bromo-2,6-difluorophenyl)-6-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)-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromophenyl)-2-(2,2-difluorobutyl)-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;methane
• SMILES: C.CCC(C)(F)CN1C(C)Cc2c([nH]c3ccc(F)cc23)C1c1c(F)cc(Br)cc1F.CCC(F)(F)CN1C(C)Cc2c([nH]c3ccc(F)cc23)C1c1ccc(Br)cc1.CCC(F)(F)CN1C(C)Cc2c([nH]c3ccc(F)cc23)C1c1ccc(Br)cc1F
• InChI: InChI=1S/C23H23BrF4N2.C22H21BrF4N2.C22H22BrF3N2.CH4/c1-4-23(3,28)11-30-12(2)7-16-15-10-14(25)5-6-19(15)29-21(16)22(30)20-17(26)8-13(24)9-18(20)27;1-3-22(26,27)11-29-12(2)8-17-16-10-14(24)5-7-19(16)28-20(17)21(29)15-6-4-13(23)9-18(15)25;1-3-22(25,26)12-28-13(2)10-18-17-11-16(24)8-9-19(17)27-20(18)21(28)14-4-6-15(23)7-5-14;/h5-6,8-10,12,22,29H,4,7,11H2,1-3H3;4-7,9-10,12,21,28H,3,8,11H2,1-2H3;4-9,11,13,21,27H,3,10,12H2,1-2H3;1H4
• InChIKey: BXFQYSJUILDWAP-UHFFFAOYSA-N
• XLogP: 20.50
• TPSA: 57.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1420.04
LogP ≤ 5	20.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

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)-6-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)-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromophenyl)-2-(2,2-difluorobutyl)-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;methane?

The IUPAC name of 1-(4-bromo-2,6-difluorophenyl)-6-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)-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromophenyl)-2-(2,2-difluorobutyl)-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;methane (CID 157490644) is 1-(4-bromo-2,6-difluorophenyl)-6-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)-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromophenyl)-2-(2,2-difluorobutyl)-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;methane.

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

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

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

The InChIKey is BXFQYSJUILDWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrF4N2.C22H21BrF4N2.C22H22BrF3N2.CH4/c1-4-23(3,28)11-30-12(2)7-16-15-10-14(25)5-6-19(15)29-21(16)22(30)20-17(26)8-13(24)9-18(20)27;1-3-22(26,27)11-29-12(2)8-17-16-10-14(24)5-7-19(16)28-20(17)21(29)15-6-4-13(23)9-18(15)25;1-3-22(25,26)12-28-13(2)10-18-17-11-16(24)8-9-19(17)27-20(18)21(28)14-4-6-15(23)7-5-14;/h5-6,8-10,12,22,29H,4,7,11H2,1-3H3;4-7,9-10,12,21,28H,3,8,11H2,1-2H3;4-9,11,13,21,27H,3,10,12H2,1-2H3;1H4.

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

1-(4-bromo-2,6-difluorophenyl)-6-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)-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromophenyl)-2-(2,2-difluorobutyl)-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;methane has a molecular weight of 1420.04 g/mol, XLogP of 20.50, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-bromo-2,6-difluorophenyl)-6-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)-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-bromophenyl)-2-(2,2-difluorobutyl)-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;methane is sourced from PubChem (CID 157490644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).