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-(3,5-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

C₈₂H₇₀Br₂Cl₂F₁₀N₈O₇ — CID 162199948

About 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-(3,5-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

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-(3,5-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 162199948) has the molecular formula C₈₂H₇₀Br₂Cl₂F₁₀N₈O₇ and a molecular weight of 1700.20 g/mol. Its IUPAC name is 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-(3,5-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: 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-(3,5-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: 162199948
• Molecular Formula: C₈₂H₇₀Br₂Cl₂F₁₀N₈O₇
• Molecular Weight: 1700.20 g/mol
• Exact Mass: 1696.30
• IUPAC Name: 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-(3,5-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)cc(F)c1
• InChI: InChI=1S/C22H20ClF3N2O2.C20H16BrF3N2O.C20H17BrF2N2O2.C20H17ClF2N2O2/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)25-6-5-15-16-9-12(21)3-4-17(16)24-18(15)19(25)11-7-13(22)10-14(23)8-11/h3-7,11-12,20,27H,2,8-10H2,1H3;2-6,9-10,19,25H,7-8H2,1H3;3-6,9-10,19,24H,2,7-8H2,1H3;3-4,7-10,19,24H,2,5-6H2,1H3
• InChIKey: ZRLFRWQCRWZHQU-UHFFFAOYSA-N
• XLogP: 22.29
• TPSA: 172.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1700.20
LogP ≤ 5	22.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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 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-(3,5-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 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-(3,5-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 162199948) is 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-(3,5-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 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-(3,5-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 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-(3,5-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)cc(F)c1.

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

What are the key properties of 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-(3,5-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?

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-(3,5-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 1700.20 g/mol, XLogP of 22.29, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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-(3,5-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 162199948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 162199948 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.