methyl 4-(6-chloro-2-phenoxycarbothioyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)benzoate;O-phenyl 6-bromo-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-phenyl 6-chloro-1-(4-fluorophenyl)-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-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate

C132H112BrCl4F4N11O9S5 — CID 158502762

About methyl 4-(6-chloro-2-phenoxycarbothioyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)benzoate;O-phenyl 6-bromo-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-phenyl 6-chloro-1-(4-fluorophenyl)-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-[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-bromo-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-phenyl 6-chloro-1-(4-fluorophenyl)-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-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate (PubChem CID 158502762) has the molecular formula C132H112BrCl4F4N11O9S5 and a molecular weight of 2454.46 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-bromo-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-phenyl 6-chloro-1-(4-fluorophenyl)-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-[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-bromo-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-phenyl 6-chloro-1-(4-fluorophenyl)-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-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate
• PubChem CID: 158502762
• Molecular Formula: C132H112BrCl4F4N11O9S5
• Molecular Weight: 2454.46 g/mol
• Exact Mass: 2449.51
• IUPAC Name: methyl 4-(6-chloro-2-phenoxycarbothioyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)benzoate;O-phenyl 6-bromo-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-phenyl 6-chloro-1-(4-fluorophenyl)-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-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate
• SMILES: CC(C)c1ccc(C2c3[nH]c4ccc(Br)cc4c3CCN2C(=S)Oc2ccccc2)cc1.COC(=O)c1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=S)Oc2ccccc2)cc1.FC(F)(F)c1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=S)Oc2ccccc2)cc1.Fc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=S)Oc2ccccc2)cc1.S=C(Oc1ccccc1)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCN2CCOCC2)cc1
• InChI: InChI=1S/C30H30ClN3O3S.C27H25BrN2OS.C26H21ClN2O3S.C25H18ClF3N2OS.C24H18ClFN2OS/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;1-17(2)18-8-10-19(11-9-18)26-25-22(23-16-20(28)12-13-24(23)29-25)14-15-30(26)27(32)31-21-6-4-3-5-7-21;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;25-16-8-11-21-20(14-16)19-12-13-28(24(30)29-18-4-2-1-3-5-18)23(22(19)27-21)15-6-9-17(26)10-7-15/h1-11,20,29,32H,12-19H2;3-13,16-17,26,29H,14-15H2,1-2H3;2-12,15,24,28H,13-14H2,1H3;1-11,14,23,30H,12-13H2;1-11,14,23,27H,12-13H2
• InChIKey: HKCFCINUUWCZPP-UHFFFAOYSA-N
• XLogP: 32.55
• TPSA: 189.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2454.46
LogP ≤ 5	32.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

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-bromo-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-phenyl 6-chloro-1-(4-fluorophenyl)-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-[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-bromo-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-phenyl 6-chloro-1-(4-fluorophenyl)-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-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate (CID 158502762) is methyl 4-(6-chloro-2-phenoxycarbothioyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)benzoate;O-phenyl 6-bromo-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-phenyl 6-chloro-1-(4-fluorophenyl)-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-[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-bromo-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-phenyl 6-chloro-1-(4-fluorophenyl)-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-[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-bromo-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-phenyl 6-chloro-1-(4-fluorophenyl)-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-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate is CC(C)c1ccc(C2c3[nH]c4ccc(Br)cc4c3CCN2C(=S)Oc2ccccc2)cc1.COC(=O)c1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=S)Oc2ccccc2)cc1.FC(F)(F)c1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=S)Oc2ccccc2)cc1.Fc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=S)Oc2ccccc2)cc1.S=C(Oc1ccccc1)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCN2CCOCC2)cc1.

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-bromo-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-phenyl 6-chloro-1-(4-fluorophenyl)-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-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate?

The InChIKey is HKCFCINUUWCZPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClN3O3S.C27H25BrN2OS.C26H21ClN2O3S.C25H18ClF3N2OS.C24H18ClFN2OS/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;1-17(2)18-8-10-19(11-9-18)26-25-22(23-16-20(28)12-13-24(23)29-25)14-15-30(26)27(32)31-21-6-4-3-5-7-21;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;25-16-8-11-21-20(14-16)19-12-13-28(24(30)29-18-4-2-1-3-5-18)23(22(19)27-21)15-6-9-17(26)10-7-15/h1-11,20,29,32H,12-19H2;3-13,16-17,26,29H,14-15H2,1-2H3;2-12,15,24,28H,13-14H2,1H3;1-11,14,23,30H,12-13H2;1-11,14,23,27H,12-13H2.

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-bromo-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-phenyl 6-chloro-1-(4-fluorophenyl)-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-[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-bromo-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-phenyl 6-chloro-1-(4-fluorophenyl)-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-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate has a molecular weight of 2454.46 g/mol, XLogP of 32.55, 16 rotatable bonds, 5 hydrogen bond donors, and 15 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-bromo-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-phenyl 6-chloro-1-(4-fluorophenyl)-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-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate is sourced from PubChem (CID 158502762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).