methyl 4-(6-chloro-2-phenoxycarbothioyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)benzoate;O-phenyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-phenyl 6-chloro-1-[4-(2-morpholin-4-ylethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-phenyl 6-chloro-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-phenyl 6-chloro-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate

C130H109Cl5F3N11O10S5 — CID 158690442

About methyl 4-(6-chloro-2-phenoxycarbothioyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)benzoate;O-phenyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-phenyl 6-chloro-1-[4-(2-morpholin-4-ylethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-phenyl 6-chloro-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-phenyl 6-chloro-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate

methyl 4-(6-chloro-2-phenoxycarbothioyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)benzoate;O-phenyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-phenyl 6-chloro-1-[4-(2-morpholin-4-ylethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-phenyl 6-chloro-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-phenyl 6-chloro-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate (PubChem CID 158690442) has the molecular formula C130H109Cl5F3N11O10S5 and a molecular weight of 2379.96 g/mol. Its IUPAC name is methyl 4-(6-chloro-2-phenoxycarbothioyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)benzoate;O-phenyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-phenyl 6-chloro-1-[4-(2-morpholin-4-ylethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-phenyl 6-chloro-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-phenyl 6-chloro-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate.

Molecular Properties

• Compound Name: methyl 4-(6-chloro-2-phenoxycarbothioyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)benzoate;O-phenyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-phenyl 6-chloro-1-[4-(2-morpholin-4-ylethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-phenyl 6-chloro-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-phenyl 6-chloro-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate
• PubChem CID: 158690442
• Molecular Formula: C130H109Cl5F3N11O10S5
• Molecular Weight: 2379.96 g/mol
• Exact Mass: 2375.54
• IUPAC Name: methyl 4-(6-chloro-2-phenoxycarbothioyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)benzoate;O-phenyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-phenyl 6-chloro-1-[4-(2-morpholin-4-ylethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-phenyl 6-chloro-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-phenyl 6-chloro-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate
• SMILES: COC(=O)c1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=S)Oc2ccccc2)cc1.COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=S)Oc2ccccc2)cc1.FC(F)(F)c1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=S)Oc2ccccc2)cc1.S=C(Oc1ccccc1)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCN2CCOCC2)cc1.S=C(Oc1ccccc1)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccccc1
• InChI: InChI=1S/C30H30ClN3O3S.C26H21ClN2O3S.C25H18ClF3N2OS.C25H21ClN2O2S.C24H19ClN2OS/c31-22-8-11-27-26(20-22)25-12-13-34(30(38)37-24-4-2-1-3-5-24)29(28(25)32-27)21-6-9-23(10-7-21)36-19-16-33-14-17-35-18-15-33;1-31-25(30)17-9-7-16(8-10-17)24-23-20(21-15-18(27)11-12-22(21)28-23)13-14-29(24)26(33)32-19-5-3-2-4-6-19;26-17-10-11-21-20(14-17)19-12-13-31(24(33)32-18-4-2-1-3-5-18)23(22(19)30-21)15-6-8-16(9-7-15)25(27,28)29;1-29-18-10-7-16(8-11-18)24-23-20(21-15-17(26)9-12-22(21)27-23)13-14-28(24)25(31)30-19-5-3-2-4-6-19;25-17-11-12-21-20(15-17)19-13-14-27(24(29)28-18-9-5-2-6-10-18)23(22(19)26-21)16-7-3-1-4-8-16/h1-11,20,29,32H,12-19H2;2-12,15,24,28H,13-14H2,1H3;1-11,14,23,30H,12-13H2;2-12,15,24,27H,13-14H2,1H3;1-12,15,23,26H,13-14H2
• InChIKey: IGGVVFUCDYGNCD-UHFFFAOYSA-N
• XLogP: 31.19
• TPSA: 198.53 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2379.96
LogP ≤ 5	31.19
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-(6-chloro-2-phenoxycarbothioyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)benzoate;O-phenyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-phenyl 6-chloro-1-[4-(2-morpholin-4-ylethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-phenyl 6-chloro-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-phenyl 6-chloro-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate?

The IUPAC name of methyl 4-(6-chloro-2-phenoxycarbothioyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)benzoate;O-phenyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-phenyl 6-chloro-1-[4-(2-morpholin-4-ylethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-phenyl 6-chloro-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-phenyl 6-chloro-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate (CID 158690442) is methyl 4-(6-chloro-2-phenoxycarbothioyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)benzoate;O-phenyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-phenyl 6-chloro-1-[4-(2-morpholin-4-ylethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-phenyl 6-chloro-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-phenyl 6-chloro-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate.

What is the SMILES notation for methyl 4-(6-chloro-2-phenoxycarbothioyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)benzoate;O-phenyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-phenyl 6-chloro-1-[4-(2-morpholin-4-ylethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-phenyl 6-chloro-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-phenyl 6-chloro-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate?

The canonical SMILES for methyl 4-(6-chloro-2-phenoxycarbothioyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)benzoate;O-phenyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-phenyl 6-chloro-1-[4-(2-morpholin-4-ylethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-phenyl 6-chloro-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-phenyl 6-chloro-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate is COC(=O)c1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=S)Oc2ccccc2)cc1.COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=S)Oc2ccccc2)cc1.FC(F)(F)c1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=S)Oc2ccccc2)cc1.S=C(Oc1ccccc1)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCN2CCOCC2)cc1.S=C(Oc1ccccc1)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccccc1.

What is the InChIKey of methyl 4-(6-chloro-2-phenoxycarbothioyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)benzoate;O-phenyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-phenyl 6-chloro-1-[4-(2-morpholin-4-ylethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-phenyl 6-chloro-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-phenyl 6-chloro-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate?

The InChIKey is IGGVVFUCDYGNCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClN3O3S.C26H21ClN2O3S.C25H18ClF3N2OS.C25H21ClN2O2S.C24H19ClN2OS/c31-22-8-11-27-26(20-22)25-12-13-34(30(38)37-24-4-2-1-3-5-24)29(28(25)32-27)21-6-9-23(10-7-21)36-19-16-33-14-17-35-18-15-33;1-31-25(30)17-9-7-16(8-10-17)24-23-20(21-15-18(27)11-12-22(21)28-23)13-14-29(24)26(33)32-19-5-3-2-4-6-19;26-17-10-11-21-20(14-17)19-12-13-31(24(33)32-18-4-2-1-3-5-18)23(22(19)30-21)15-6-8-16(9-7-15)25(27,28)29;1-29-18-10-7-16(8-11-18)24-23-20(21-15-17(26)9-12-22(21)27-23)13-14-28(24)25(31)30-19-5-3-2-4-6-19;25-17-11-12-21-20(15-17)19-13-14-27(24(29)28-18-9-5-2-6-10-18)23(22(19)26-21)16-7-3-1-4-8-16/h1-11,20,29,32H,12-19H2;2-12,15,24,28H,13-14H2,1H3;1-11,14,23,30H,12-13H2;2-12,15,24,27H,13-14H2,1H3;1-12,15,23,26H,13-14H2.

What are the key properties of methyl 4-(6-chloro-2-phenoxycarbothioyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)benzoate;O-phenyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-phenyl 6-chloro-1-[4-(2-morpholin-4-ylethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-phenyl 6-chloro-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-phenyl 6-chloro-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate?

methyl 4-(6-chloro-2-phenoxycarbothioyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)benzoate;O-phenyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-phenyl 6-chloro-1-[4-(2-morpholin-4-ylethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-phenyl 6-chloro-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-phenyl 6-chloro-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate has a molecular weight of 2379.96 g/mol, XLogP of 31.19, 16 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(6-chloro-2-phenoxycarbothioyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)benzoate;O-phenyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-phenyl 6-chloro-1-[4-(2-morpholin-4-ylethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-phenyl 6-chloro-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-phenyl 6-chloro-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate is sourced from PubChem (CID 158690442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).