benzyl 6-chloro-1-(4-methoxyphenyl)-N-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboximidothioate;6-chloro-N-(2-chlorophenyl)-1-(4-methoxyphenyl)-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-N-(4-chlorophenyl)-1-(4-methoxyphenyl)-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-1-(4-methoxyphenyl)-N-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-1-(4-prop-2-enoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

C123H112Cl7F3N14O5S4 — CID 158633641

About benzyl 6-chloro-1-(4-methoxyphenyl)-N-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboximidothioate;6-chloro-N-(2-chlorophenyl)-1-(4-methoxyphenyl)-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-N-(4-chlorophenyl)-1-(4-methoxyphenyl)-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-1-(4-methoxyphenyl)-N-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-1-(4-prop-2-enoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

benzyl 6-chloro-1-(4-methoxyphenyl)-N-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboximidothioate;6-chloro-N-(2-chlorophenyl)-1-(4-methoxyphenyl)-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-N-(4-chlorophenyl)-1-(4-methoxyphenyl)-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-1-(4-methoxyphenyl)-N-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-1-(4-prop-2-enoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 158633641) has the molecular formula C123H112Cl7F3N14O5S4 and a molecular weight of 2299.77 g/mol. Its IUPAC name is benzyl 6-chloro-1-(4-methoxyphenyl)-N-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboximidothioate;6-chloro-N-(2-chlorophenyl)-1-(4-methoxyphenyl)-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-N-(4-chlorophenyl)-1-(4-methoxyphenyl)-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-1-(4-methoxyphenyl)-N-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-1-(4-prop-2-enoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

• Compound Name: benzyl 6-chloro-1-(4-methoxyphenyl)-N-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboximidothioate;6-chloro-N-(2-chlorophenyl)-1-(4-methoxyphenyl)-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-N-(4-chlorophenyl)-1-(4-methoxyphenyl)-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-1-(4-methoxyphenyl)-N-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-1-(4-prop-2-enoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
• PubChem CID: 158633641
• Molecular Formula: C123H112Cl7F3N14O5S4
• Molecular Weight: 2299.77 g/mol
• Exact Mass: 2294.56
• IUPAC Name: benzyl 6-chloro-1-(4-methoxyphenyl)-N-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboximidothioate;6-chloro-N-(2-chlorophenyl)-1-(4-methoxyphenyl)-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-N-(4-chlorophenyl)-1-(4-methoxyphenyl)-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-1-(4-methoxyphenyl)-N-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-1-(4-prop-2-enoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
• SMILES: C/N=C(\SCc1ccccc1)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OC)cc1.C=CCOc1ccc(C2NCCc3c2[nH]c2ccc(Cl)cc32)cc1.COc1ccc(C2C3Nc4ccc(Cl)cc4C3CCN2C(=S)Nc2ccc(Cl)cc2)cc1.COc1ccc(C2C3Nc4ccc(Cl)cc4C3CCN2C(=S)Nc2ccccc2Cl)cc1.COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=S)Nc2ccc(C(F)(F)F)cc2)cc1
• InChI: InChI=1S/C27H26ClN3OS.C26H21ClF3N3OS.2C25H23Cl2N3OS.C20H19ClN2O/c1-29-27(33-17-18-6-4-3-5-7-18)31-15-14-22-23-16-20(28)10-13-24(23)30-25(22)26(31)19-8-11-21(32-2)12-9-19;1-34-19-9-2-15(3-10-19)24-23-20(21-14-17(27)6-11-22(21)32-23)12-13-33(24)25(35)31-18-7-4-16(5-8-18)26(28,29)30;1-31-19-9-2-15(3-10-19)24-23-20(21-14-17(27)6-11-22(21)29-23)12-13-30(24)25(32)28-18-7-4-16(26)5-8-18;1-31-17-9-6-15(7-10-17)24-23-18(19-14-16(26)8-11-21(19)28-23)12-13-30(24)25(32)29-22-5-3-2-4-20(22)27;1-2-11-24-15-6-3-13(4-7-15)19-20-16(9-10-22-19)17-12-14(21)5-8-18(17)23-20/h3-13,16,26,30H,14-15,17H2,1-2H3;2-11,14,24,32H,12-13H2,1H3,(H,31,35);2-11,14,20,23-24,29H,12-13H2,1H3,(H,28,32);2-11,14,18,23-24,28H,12-13H2,1H3,(H,29,32);2-8,12,19,22-23H,1,9-11H2/b29-27-
• InChIKey: HZMOELCVQPEYKF-AZCBFAPMSA-N
• XLogP: 31.96
• TPSA: 191.02 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2299.77
LogP ≤ 5	31.96
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 6-chloro-1-(4-methoxyphenyl)-N-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboximidothioate;6-chloro-N-(2-chlorophenyl)-1-(4-methoxyphenyl)-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-N-(4-chlorophenyl)-1-(4-methoxyphenyl)-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-1-(4-methoxyphenyl)-N-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-1-(4-prop-2-enoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?

The IUPAC name of benzyl 6-chloro-1-(4-methoxyphenyl)-N-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboximidothioate;6-chloro-N-(2-chlorophenyl)-1-(4-methoxyphenyl)-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-N-(4-chlorophenyl)-1-(4-methoxyphenyl)-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-1-(4-methoxyphenyl)-N-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-1-(4-prop-2-enoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 158633641) is benzyl 6-chloro-1-(4-methoxyphenyl)-N-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboximidothioate;6-chloro-N-(2-chlorophenyl)-1-(4-methoxyphenyl)-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-N-(4-chlorophenyl)-1-(4-methoxyphenyl)-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-1-(4-methoxyphenyl)-N-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-1-(4-prop-2-enoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

What is the SMILES notation for benzyl 6-chloro-1-(4-methoxyphenyl)-N-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboximidothioate;6-chloro-N-(2-chlorophenyl)-1-(4-methoxyphenyl)-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-N-(4-chlorophenyl)-1-(4-methoxyphenyl)-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-1-(4-methoxyphenyl)-N-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-1-(4-prop-2-enoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?

The canonical SMILES for benzyl 6-chloro-1-(4-methoxyphenyl)-N-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboximidothioate;6-chloro-N-(2-chlorophenyl)-1-(4-methoxyphenyl)-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-N-(4-chlorophenyl)-1-(4-methoxyphenyl)-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-1-(4-methoxyphenyl)-N-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-1-(4-prop-2-enoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is C/N=C(\SCc1ccccc1)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OC)cc1.C=CCOc1ccc(C2NCCc3c2[nH]c2ccc(Cl)cc32)cc1.COc1ccc(C2C3Nc4ccc(Cl)cc4C3CCN2C(=S)Nc2ccc(Cl)cc2)cc1.COc1ccc(C2C3Nc4ccc(Cl)cc4C3CCN2C(=S)Nc2ccccc2Cl)cc1.COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=S)Nc2ccc(C(F)(F)F)cc2)cc1.

What is the InChIKey of benzyl 6-chloro-1-(4-methoxyphenyl)-N-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboximidothioate;6-chloro-N-(2-chlorophenyl)-1-(4-methoxyphenyl)-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-N-(4-chlorophenyl)-1-(4-methoxyphenyl)-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-1-(4-methoxyphenyl)-N-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-1-(4-prop-2-enoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?

The InChIKey is HZMOELCVQPEYKF-AZCBFAPMSA-N. The full InChI is InChI=1S/C27H26ClN3OS.C26H21ClF3N3OS.2C25H23Cl2N3OS.C20H19ClN2O/c1-29-27(33-17-18-6-4-3-5-7-18)31-15-14-22-23-16-20(28)10-13-24(23)30-25(22)26(31)19-8-11-21(32-2)12-9-19;1-34-19-9-2-15(3-10-19)24-23-20(21-14-17(27)6-11-22(21)32-23)12-13-33(24)25(35)31-18-7-4-16(5-8-18)26(28,29)30;1-31-19-9-2-15(3-10-19)24-23-20(21-14-17(27)6-11-22(21)29-23)12-13-30(24)25(32)28-18-7-4-16(26)5-8-18;1-31-17-9-6-15(7-10-17)24-23-18(19-14-16(26)8-11-21(19)28-23)12-13-30(24)25(32)29-22-5-3-2-4-20(22)27;1-2-11-24-15-6-3-13(4-7-15)19-20-16(9-10-22-19)17-12-14(21)5-8-18(17)23-20/h3-13,16,26,30H,14-15,17H2,1-2H3;2-11,14,24,32H,12-13H2,1H3,(H,31,35);2-11,14,20,23-24,29H,12-13H2,1H3,(H,28,32);2-11,14,18,23-24,28H,12-13H2,1H3,(H,29,32);2-8,12,19,22-23H,1,9-11H2/b29-27-;;;;.

What are the key properties of benzyl 6-chloro-1-(4-methoxyphenyl)-N-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboximidothioate;6-chloro-N-(2-chlorophenyl)-1-(4-methoxyphenyl)-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-N-(4-chlorophenyl)-1-(4-methoxyphenyl)-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-1-(4-methoxyphenyl)-N-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-1-(4-prop-2-enoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?

benzyl 6-chloro-1-(4-methoxyphenyl)-N-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboximidothioate;6-chloro-N-(2-chlorophenyl)-1-(4-methoxyphenyl)-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-N-(4-chlorophenyl)-1-(4-methoxyphenyl)-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-1-(4-methoxyphenyl)-N-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-1-(4-prop-2-enoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 2299.77 g/mol, XLogP of 31.96, 17 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 6-chloro-1-(4-methoxyphenyl)-N-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboximidothioate;6-chloro-N-(2-chlorophenyl)-1-(4-methoxyphenyl)-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-N-(4-chlorophenyl)-1-(4-methoxyphenyl)-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-1-(4-methoxyphenyl)-N-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-1-(4-prop-2-enoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 158633641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).