6-bromo-1-(3-chlorophenyl)-N-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-N-cyclohexyl-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;2-chloroethyl 6-bromo-1-(3-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;6-chloro-N-ethyl-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;ethyl 6-bromo-1-(2,3-dichlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C110H109Br3Cl7N13O7S2 — CID 159101123

About 6-bromo-1-(3-chlorophenyl)-N-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-N-cyclohexyl-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;2-chloroethyl 6-bromo-1-(3-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;6-chloro-N-ethyl-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;ethyl 6-bromo-1-(2,3-dichlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

6-bromo-1-(3-chlorophenyl)-N-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-N-cyclohexyl-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;2-chloroethyl 6-bromo-1-(3-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;6-chloro-N-ethyl-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;ethyl 6-bromo-1-(2,3-dichlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 159101123) has the molecular formula C110H109Br3Cl7N13O7S2 and a molecular weight of 2277.18 g/mol. Its IUPAC name is 6-bromo-1-(3-chlorophenyl)-N-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-N-cyclohexyl-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;2-chloroethyl 6-bromo-1-(3-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;6-chloro-N-ethyl-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;ethyl 6-bromo-1-(2,3-dichlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: 6-bromo-1-(3-chlorophenyl)-N-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-N-cyclohexyl-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;2-chloroethyl 6-bromo-1-(3-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;6-chloro-N-ethyl-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;ethyl 6-bromo-1-(2,3-dichlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 159101123
• Molecular Formula: C110H109Br3Cl7N13O7S2
• Molecular Weight: 2277.18 g/mol
• Exact Mass: 2269.34
• IUPAC Name: 6-bromo-1-(3-chlorophenyl)-N-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-N-cyclohexyl-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;2-chloroethyl 6-bromo-1-(3-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;6-chloro-N-ethyl-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;ethyl 6-bromo-1-(2,3-dichlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• SMILES: CCNC(=S)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OC)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Br)cc23)C1c1cccc(Cl)c1Cl.COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)NC2CCCCC2)cc1.O=C(OCCCl)N1CCc2c([nH]c3ccc(Br)cc23)C1c1cccc(Cl)c1.S=C(NC1CCCCC1)N1CCc2c([nH]c3ccc(Br)cc23)C1c1cccc(Cl)c1
• InChI: InChI=1S/C25H28ClN3O2.C24H25BrClN3S.C21H22ClN3OS.2C20H17BrCl2N2O2/c1-31-19-10-7-16(8-11-19)24-23-20(21-15-17(26)9-12-22(21)28-23)13-14-29(24)25(30)27-18-5-3-2-4-6-18;25-16-9-10-21-20(14-16)19-11-12-29(24(30)27-18-7-2-1-3-8-18)23(22(19)28-21)15-5-4-6-17(26)13-15;1-3-23-21(27)25-11-10-16-17-12-14(22)6-9-18(17)24-19(16)20(25)13-4-7-15(26-2)8-5-13;1-2-27-20(26)25-9-8-12-14-10-11(21)6-7-16(14)24-18(12)19(25)13-4-3-5-15(22)17(13)23;21-13-4-5-17-16(11-13)15-6-8-25(20(26)27-9-7-22)19(18(15)24-17)12-2-1-3-14(23)10-12/h7-12,15,18,24,28H,2-6,13-14H2,1H3,(H,27,30);4-6,9-10,13-14,18,23,28H,1-3,7-8,11-12H2,(H,27,30);4-9,12,20,24H,3,10-11H2,1-2H3,(H,23,27);3-7,10,19,24H,2,8-9H2,1H3;1-5,10-11,19,24H,6-9H2
• InChIKey: KDHIEQDVOVEKJX-UHFFFAOYSA-N
• XLogP: 29.48
• TPSA: 219.37 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2277.18
LogP ≤ 5	29.48
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-(3-chlorophenyl)-N-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-N-cyclohexyl-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;2-chloroethyl 6-bromo-1-(3-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;6-chloro-N-ethyl-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;ethyl 6-bromo-1-(2,3-dichlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The IUPAC name of 6-bromo-1-(3-chlorophenyl)-N-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-N-cyclohexyl-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;2-chloroethyl 6-bromo-1-(3-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;6-chloro-N-ethyl-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;ethyl 6-bromo-1-(2,3-dichlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 159101123) is 6-bromo-1-(3-chlorophenyl)-N-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-N-cyclohexyl-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;2-chloroethyl 6-bromo-1-(3-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;6-chloro-N-ethyl-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;ethyl 6-bromo-1-(2,3-dichlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

What is the SMILES notation for 6-bromo-1-(3-chlorophenyl)-N-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-N-cyclohexyl-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;2-chloroethyl 6-bromo-1-(3-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;6-chloro-N-ethyl-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;ethyl 6-bromo-1-(2,3-dichlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The canonical SMILES for 6-bromo-1-(3-chlorophenyl)-N-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-N-cyclohexyl-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;2-chloroethyl 6-bromo-1-(3-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;6-chloro-N-ethyl-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;ethyl 6-bromo-1-(2,3-dichlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is CCNC(=S)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OC)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Br)cc23)C1c1cccc(Cl)c1Cl.COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)NC2CCCCC2)cc1.O=C(OCCCl)N1CCc2c([nH]c3ccc(Br)cc23)C1c1cccc(Cl)c1.S=C(NC1CCCCC1)N1CCc2c([nH]c3ccc(Br)cc23)C1c1cccc(Cl)c1.

What is the InChIKey of 6-bromo-1-(3-chlorophenyl)-N-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-N-cyclohexyl-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;2-chloroethyl 6-bromo-1-(3-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;6-chloro-N-ethyl-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;ethyl 6-bromo-1-(2,3-dichlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The InChIKey is KDHIEQDVOVEKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3O2.C24H25BrClN3S.C21H22ClN3OS.2C20H17BrCl2N2O2/c1-31-19-10-7-16(8-11-19)24-23-20(21-15-17(26)9-12-22(21)28-23)13-14-29(24)25(30)27-18-5-3-2-4-6-18;25-16-9-10-21-20(14-16)19-11-12-29(24(30)27-18-7-2-1-3-8-18)23(22(19)28-21)15-5-4-6-17(26)13-15;1-3-23-21(27)25-11-10-16-17-12-14(22)6-9-18(17)24-19(16)20(25)13-4-7-15(26-2)8-5-13;1-2-27-20(26)25-9-8-12-14-10-11(21)6-7-16(14)24-18(12)19(25)13-4-3-5-15(22)17(13)23;21-13-4-5-17-16(11-13)15-6-8-25(20(26)27-9-7-22)19(18(15)24-17)12-2-1-3-14(23)10-12/h7-12,15,18,24,28H,2-6,13-14H2,1H3,(H,27,30);4-6,9-10,13-14,18,23,28H,1-3,7-8,11-12H2,(H,27,30);4-9,12,20,24H,3,10-11H2,1-2H3,(H,23,27);3-7,10,19,24H,2,8-9H2,1H3;1-5,10-11,19,24H,6-9H2.

What are the key properties of 6-bromo-1-(3-chlorophenyl)-N-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-N-cyclohexyl-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;2-chloroethyl 6-bromo-1-(3-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;6-chloro-N-ethyl-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;ethyl 6-bromo-1-(2,3-dichlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

6-bromo-1-(3-chlorophenyl)-N-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-N-cyclohexyl-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;2-chloroethyl 6-bromo-1-(3-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;6-chloro-N-ethyl-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;ethyl 6-bromo-1-(2,3-dichlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 2277.18 g/mol, XLogP of 29.48, 13 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-1-(3-chlorophenyl)-N-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-N-cyclohexyl-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;2-chloroethyl 6-bromo-1-(3-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;6-chloro-N-ethyl-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;ethyl 6-bromo-1-(2,3-dichlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 159101123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).