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

C118H114Cl5F5N14O7S3 — CID 159537552

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-(3-fluorophenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;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-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-(3-fluorophenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;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-butan-2-yl-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 159537552) has the molecular formula C118H114Cl5F5N14O7S3 and a molecular weight of 2208.76 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-(3-fluorophenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;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-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-(3-fluorophenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;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-butan-2-yl-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 159537552
• Molecular Formula: C118H114Cl5F5N14O7S3
• Molecular Weight: 2208.76 g/mol
• Exact Mass: 2204.65
• 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-(3-fluorophenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;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-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.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.COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=S)Nc2cccc(F)c2)cc1
• InChI: InChI=1S/C26H21ClF3N3OS.2C25H21ClFN3OS.C24H28ClN3O2.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;1-31-19-8-5-15(6-9-19)24-23-20(21-13-16(26)7-10-22(21)29-23)11-12-30(24)25(32)28-18-4-2-3-17(27)14-18;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;1-4-11(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);2-10,13-14,24,29H,11-12H2,1H3,(H,28,32);5-10,15,24,26H,4,11-14H2,1-3H3;6-7,10-11,17,20H,4-5,8-9H2,1-3H3
• InChIKey: MDUALYSIGFFSNA-UHFFFAOYSA-N
• XLogP: 29.39
• TPSA: 214.77 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2208.76
LogP ≤ 5	29.39
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

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-(3-fluorophenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;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-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-(3-fluorophenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;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-butan-2-yl-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 159537552) 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-(3-fluorophenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;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-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-(3-fluorophenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;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-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-(3-fluorophenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;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-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.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.COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=S)Nc2cccc(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-(3-fluorophenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;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-butan-2-yl-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The InChIKey is MDUALYSIGFFSNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClF3N3OS.2C25H21ClFN3OS.C24H28ClN3O2.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;1-31-19-8-5-15(6-9-19)24-23-20(21-13-16(26)7-10-22(21)29-23)11-12-30(24)25(32)28-18-4-2-3-17(27)14-18;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;1-4-11(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);2-10,13-14,24,29H,11-12H2,1H3,(H,28,32);5-10,15,24,26H,4,11-14H2,1-3H3;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-(3-fluorophenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;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-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-(3-fluorophenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;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-butan-2-yl-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 2208.76 g/mol, XLogP of 29.39, 18 rotatable bonds, 8 hydrogen bond donors, and 11 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-(3-fluorophenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;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-butan-2-yl-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 159537552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).