1-[6-chloro-1-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone;6-chloro-N-(4-fluorophenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-1-(4-methoxyphenyl)-N-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;ethyl 1-(2-acetamidopyrimidin-5-yl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 1-butan-2-yl-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C113H113Cl5F4N16O9S2 — CID 159834262

About 1-[6-chloro-1-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone;6-chloro-N-(4-fluorophenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-1-(4-methoxyphenyl)-N-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;ethyl 1-(2-acetamidopyrimidin-5-yl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 1-butan-2-yl-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

1-[6-chloro-1-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone;6-chloro-N-(4-fluorophenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-1-(4-methoxyphenyl)-N-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;ethyl 1-(2-acetamidopyrimidin-5-yl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 1-butan-2-yl-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 159834262) has the molecular formula C113H113Cl5F4N16O9S2 and a molecular weight of 2156.64 g/mol. Its IUPAC name is 1-[6-chloro-1-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone;6-chloro-N-(4-fluorophenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-1-(4-methoxyphenyl)-N-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;ethyl 1-(2-acetamidopyrimidin-5-yl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 1-butan-2-yl-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: 1-[6-chloro-1-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone;6-chloro-N-(4-fluorophenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-1-(4-methoxyphenyl)-N-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;ethyl 1-(2-acetamidopyrimidin-5-yl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 1-butan-2-yl-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 159834262
• Molecular Formula: C113H113Cl5F4N16O9S2
• Molecular Weight: 2156.64 g/mol
• Exact Mass: 2152.67
• IUPAC Name: 1-[6-chloro-1-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone;6-chloro-N-(4-fluorophenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-1-(4-methoxyphenyl)-N-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;ethyl 1-(2-acetamidopyrimidin-5-yl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 1-butan-2-yl-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• SMILES: CC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCN(C)C)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1C(C)CC.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cnc(NC(C)=O)nc1.COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=S)Nc2ccc(F)cc2)cc1.COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=S)Nc2cccc(C(F)(F)F)c2)cc1
• InChI: InChI=1S/C26H21ClF3N3OS.C25H21ClFN3OS.C24H28ClN3O2.C20H20ClN5O3.C18H23ClN2O2/c1-34-19-8-5-15(6-9-19)24-23-20(21-14-17(27)7-10-22(21)32-23)11-12-33(24)25(35)31-18-4-2-3-16(13-18)26(28,29)30;1-31-19-9-2-15(3-10-19)24-23-20(21-14-16(26)4-11-22(21)29-23)12-13-30(24)25(32)28-18-7-5-17(27)6-8-18;1-16(29)28-13-11-20-21-15-18(25)7-10-22(21)26-23(20)24(28)17-5-8-19(9-6-17)30-14-4-12-27(2)3;1-3-29-20(28)26-7-6-14-15-8-13(21)4-5-16(15)25-17(14)18(26)12-9-22-19(23-10-12)24-11(2)27;1-4-11(3)17-16-13(8-9-21(17)18(22)23-5-2)14-10-12(19)6-7-15(14)20-16/h2-10,13-14,24,32H,11-12H2,1H3,(H,31,35);2-11,14,24,29H,12-13H2,1H3,(H,28,32);5-10,15,24,26H,4,11-14H2,1-3H3;4-5,8-10,18,25H,3,6-7H2,1-2H3,(H,22,23,24,27);6-7,10-11,17,20H,4-5,8-9H2,1-3H3
• InChIKey: NNVXVPYZTSNWQK-UHFFFAOYSA-N
• XLogP: 26.75
• TPSA: 274.69 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2156.64
LogP ≤ 5	26.75
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[6-chloro-1-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone;6-chloro-N-(4-fluorophenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-1-(4-methoxyphenyl)-N-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;ethyl 1-(2-acetamidopyrimidin-5-yl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 1-butan-2-yl-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The IUPAC name of 1-[6-chloro-1-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone;6-chloro-N-(4-fluorophenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-1-(4-methoxyphenyl)-N-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;ethyl 1-(2-acetamidopyrimidin-5-yl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 1-butan-2-yl-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 159834262) is 1-[6-chloro-1-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone;6-chloro-N-(4-fluorophenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-1-(4-methoxyphenyl)-N-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;ethyl 1-(2-acetamidopyrimidin-5-yl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 1-butan-2-yl-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

What is the SMILES notation for 1-[6-chloro-1-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone;6-chloro-N-(4-fluorophenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-1-(4-methoxyphenyl)-N-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;ethyl 1-(2-acetamidopyrimidin-5-yl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 1-butan-2-yl-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The canonical SMILES for 1-[6-chloro-1-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone;6-chloro-N-(4-fluorophenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-1-(4-methoxyphenyl)-N-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;ethyl 1-(2-acetamidopyrimidin-5-yl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 1-butan-2-yl-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is CC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCN(C)C)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1C(C)CC.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cnc(NC(C)=O)nc1.COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=S)Nc2ccc(F)cc2)cc1.COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=S)Nc2cccc(C(F)(F)F)c2)cc1.

What is the InChIKey of 1-[6-chloro-1-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone;6-chloro-N-(4-fluorophenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-1-(4-methoxyphenyl)-N-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;ethyl 1-(2-acetamidopyrimidin-5-yl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 1-butan-2-yl-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The InChIKey is NNVXVPYZTSNWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClF3N3OS.C25H21ClFN3OS.C24H28ClN3O2.C20H20ClN5O3.C18H23ClN2O2/c1-34-19-8-5-15(6-9-19)24-23-20(21-14-17(27)7-10-22(21)32-23)11-12-33(24)25(35)31-18-4-2-3-16(13-18)26(28,29)30;1-31-19-9-2-15(3-10-19)24-23-20(21-14-16(26)4-11-22(21)29-23)12-13-30(24)25(32)28-18-7-5-17(27)6-8-18;1-16(29)28-13-11-20-21-15-18(25)7-10-22(21)26-23(20)24(28)17-5-8-19(9-6-17)30-14-4-12-27(2)3;1-3-29-20(28)26-7-6-14-15-8-13(21)4-5-16(15)25-17(14)18(26)12-9-22-19(23-10-12)24-11(2)27;1-4-11(3)17-16-13(8-9-21(17)18(22)23-5-2)14-10-12(19)6-7-15(14)20-16/h2-10,13-14,24,32H,11-12H2,1H3,(H,31,35);2-11,14,24,29H,12-13H2,1H3,(H,28,32);5-10,15,24,26H,4,11-14H2,1-3H3;4-5,8-10,18,25H,3,6-7H2,1-2H3,(H,22,23,24,27);6-7,10-11,17,20H,4-5,8-9H2,1-3H3.

What are the key properties of 1-[6-chloro-1-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone;6-chloro-N-(4-fluorophenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-1-(4-methoxyphenyl)-N-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;ethyl 1-(2-acetamidopyrimidin-5-yl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 1-butan-2-yl-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

1-[6-chloro-1-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone;6-chloro-N-(4-fluorophenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-1-(4-methoxyphenyl)-N-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;ethyl 1-(2-acetamidopyrimidin-5-yl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 1-butan-2-yl-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 2156.64 g/mol, XLogP of 26.75, 18 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-chloro-1-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone;6-chloro-N-(4-fluorophenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-1-(4-methoxyphenyl)-N-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;ethyl 1-(2-acetamidopyrimidin-5-yl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 1-butan-2-yl-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 159834262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).