6-bromo-1-(4-chlorophenyl)-2-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-[6-bromo-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone;ethyl 6-bromo-1-(3,4-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(2,5-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C₉₉H₈₄Br₃Cl₃F₁₀N₁₀O₈ — CID 162195081

About 6-bromo-1-(4-chlorophenyl)-2-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-[6-bromo-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone;ethyl 6-bromo-1-(3,4-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(2,5-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

6-bromo-1-(4-chlorophenyl)-2-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-[6-bromo-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone;ethyl 6-bromo-1-(3,4-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(2,5-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 162195081) has the molecular formula C₉₉H₈₄Br₃Cl₃F₁₀N₁₀O₈ and a molecular weight of 2077.87 g/mol. Its IUPAC name is 6-bromo-1-(4-chlorophenyl)-2-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-[6-bromo-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone;ethyl 6-bromo-1-(3,4-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(2,5-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: 6-bromo-1-(4-chlorophenyl)-2-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-[6-bromo-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone;ethyl 6-bromo-1-(3,4-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(2,5-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 162195081
• Molecular Formula: C₉₉H₈₄Br₃Cl₃F₁₀N₁₀O₈
• Molecular Weight: 2077.87 g/mol
• Exact Mass: 2072.29
• IUPAC Name: 6-bromo-1-(4-chlorophenyl)-2-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-[6-bromo-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone;ethyl 6-bromo-1-(3,4-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(2,5-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• SMILES: CC(=O)N1CCc2c([nH]c3ccc(Br)cc23)C1c1cccc(C(F)(F)F)c1.CCCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(C(F)(F)F)c1.CCOC(=O)N1CCc2c([nH]c3ccc(Br)cc23)C1c1ccc(F)c(F)c1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cc(F)ccc1F.ON1CCc2c([nH]c3ccc(Br)cc23)C1c1ccc(Cl)cc1
• InChI: InChI=1S/C22H20ClF3N2O2.C20H16BrF3N2O.C20H17BrF2N2O2.C20H17ClF2N2O2.C17H14BrClN2O/c1-2-10-30-21(29)28-9-8-16-17-12-15(23)6-7-18(17)27-19(16)20(28)13-4-3-5-14(11-13)22(24,25)26;1-11(27)26-8-7-15-16-10-14(21)5-6-17(16)25-18(15)19(26)12-3-2-4-13(9-12)20(22,23)24;1-2-27-20(26)25-8-7-13-14-10-12(21)4-6-17(14)24-18(13)19(25)11-3-5-15(22)16(23)9-11;1-2-27-20(26)25-8-7-13-14-9-11(21)3-6-17(14)24-18(13)19(25)15-10-12(22)4-5-16(15)23;18-11-3-6-15-14(9-11)13-7-8-21(22)17(16(13)20-15)10-1-4-12(19)5-2-10/h3-7,11-12,20,27H,2,8-10H2,1H3;2-6,9-10,19,25H,7-8H2,1H3;2*3-6,9-10,19,24H,2,7-8H2,1H3;1-6,9,17,20,22H,7-8H2
• InChIKey: ZQVGCCXSPWPQQS-UHFFFAOYSA-N
• XLogP: 27.21
• TPSA: 211.35 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2077.87
LogP ≤ 5	27.21
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-(4-chlorophenyl)-2-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-[6-bromo-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone;ethyl 6-bromo-1-(3,4-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(2,5-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The IUPAC name of 6-bromo-1-(4-chlorophenyl)-2-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-[6-bromo-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone;ethyl 6-bromo-1-(3,4-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(2,5-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 162195081) is 6-bromo-1-(4-chlorophenyl)-2-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-[6-bromo-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone;ethyl 6-bromo-1-(3,4-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(2,5-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

What is the SMILES notation for 6-bromo-1-(4-chlorophenyl)-2-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-[6-bromo-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone;ethyl 6-bromo-1-(3,4-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(2,5-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The canonical SMILES for 6-bromo-1-(4-chlorophenyl)-2-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-[6-bromo-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone;ethyl 6-bromo-1-(3,4-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(2,5-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is CC(=O)N1CCc2c([nH]c3ccc(Br)cc23)C1c1cccc(C(F)(F)F)c1.CCCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(C(F)(F)F)c1.CCOC(=O)N1CCc2c([nH]c3ccc(Br)cc23)C1c1ccc(F)c(F)c1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cc(F)ccc1F.ON1CCc2c([nH]c3ccc(Br)cc23)C1c1ccc(Cl)cc1.

What is the InChIKey of 6-bromo-1-(4-chlorophenyl)-2-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-[6-bromo-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone;ethyl 6-bromo-1-(3,4-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(2,5-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The InChIKey is ZQVGCCXSPWPQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3N2O2.C20H16BrF3N2O.C20H17BrF2N2O2.C20H17ClF2N2O2.C17H14BrClN2O/c1-2-10-30-21(29)28-9-8-16-17-12-15(23)6-7-18(17)27-19(16)20(28)13-4-3-5-14(11-13)22(24,25)26;1-11(27)26-8-7-15-16-10-14(21)5-6-17(16)25-18(15)19(26)12-3-2-4-13(9-12)20(22,23)24;1-2-27-20(26)25-8-7-13-14-10-12(21)4-6-17(14)24-18(13)19(25)11-3-5-15(22)16(23)9-11;1-2-27-20(26)25-8-7-13-14-9-11(21)3-6-17(14)24-18(13)19(25)15-10-12(22)4-5-16(15)23;18-11-3-6-15-14(9-11)13-7-8-21(22)17(16(13)20-15)10-1-4-12(19)5-2-10/h3-7,11-12,20,27H,2,8-10H2,1H3;2-6,9-10,19,25H,7-8H2,1H3;2*3-6,9-10,19,24H,2,7-8H2,1H3;1-6,9,17,20,22H,7-8H2.

What are the key properties of 6-bromo-1-(4-chlorophenyl)-2-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-[6-bromo-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone;ethyl 6-bromo-1-(3,4-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(2,5-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

6-bromo-1-(4-chlorophenyl)-2-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-[6-bromo-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone;ethyl 6-bromo-1-(3,4-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(2,5-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 2077.87 g/mol, XLogP of 27.21, 9 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-1-(4-chlorophenyl)-2-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-[6-bromo-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone;ethyl 6-bromo-1-(3,4-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(2,5-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 162195081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 162195081 — identifiers, structure, computed properties (public domain)

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