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

C105H84Cl4F7N9O8S4 — CID 160658180

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

O-(4-fluorophenyl) 6-chloro-1-[4-(2-morpholin-4-ylethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-(4-fluorophenyl) 6-chloro-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-(4-fluorophenyl) 6-chloro-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;methyl 4-[6-chloro-2-(4-fluorophenoxy)carbothioyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoate (PubChem CID 160658180) has the molecular formula C105H84Cl4F7N9O8S4 and a molecular weight of 2002.95 g/mol. Its IUPAC name is O-(4-fluorophenyl) 6-chloro-1-[4-(2-morpholin-4-ylethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-(4-fluorophenyl) 6-chloro-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-(4-fluorophenyl) 6-chloro-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;methyl 4-[6-chloro-2-(4-fluorophenoxy)carbothioyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoate.

Molecular Properties

• Compound Name: O-(4-fluorophenyl) 6-chloro-1-[4-(2-morpholin-4-ylethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-(4-fluorophenyl) 6-chloro-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-(4-fluorophenyl) 6-chloro-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;methyl 4-[6-chloro-2-(4-fluorophenoxy)carbothioyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoate
• PubChem CID: 160658180
• Molecular Formula: C105H84Cl4F7N9O8S4
• Molecular Weight: 2002.95 g/mol
• Exact Mass: 1999.40
• IUPAC Name: O-(4-fluorophenyl) 6-chloro-1-[4-(2-morpholin-4-ylethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-(4-fluorophenyl) 6-chloro-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-(4-fluorophenyl) 6-chloro-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;methyl 4-[6-chloro-2-(4-fluorophenoxy)carbothioyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoate
• SMILES: COC(=O)c1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=S)Oc2ccc(F)cc2)cc1.Fc1ccc(OC(=S)N2CCc3c([nH]c4ccc(Cl)cc34)C2c2ccc(C(F)(F)F)cc2)cc1.Fc1ccc(OC(=S)N2CCc3c([nH]c4ccc(Cl)cc34)C2c2ccc(OCCN3CCOCC3)cc2)cc1.Fc1ccc(OC(=S)N2CCc3c([nH]c4ccc(Cl)cc34)C2c2ccccc2)cc1
• InChI: InChI=1S/C30H29ClFN3O3S.C26H20ClFN2O3S.C25H17ClF4N2OS.C24H18ClFN2OS/c31-21-3-10-27-26(19-21)25-11-12-35(30(39)38-24-8-4-22(32)5-9-24)29(28(25)33-27)20-1-6-23(7-2-20)37-18-15-34-13-16-36-17-14-34;1-32-25(31)16-4-2-15(3-5-16)24-23-20(21-14-17(27)6-11-22(21)29-23)12-13-30(24)26(34)33-19-9-7-18(28)8-10-19;26-16-5-10-21-20(13-16)19-11-12-32(24(34)33-18-8-6-17(27)7-9-18)23(22(19)31-21)14-1-3-15(4-2-14)25(28,29)30;25-16-6-11-21-20(14-16)19-12-13-28(24(30)29-18-9-7-17(26)8-10-18)23(22(19)27-21)15-4-2-1-3-5-15/h1-10,19,29,33H,11-18H2;2-11,14,24,29H,12-13H2,1H3;1-10,13,23,31H,11-12H2;1-11,14,23,27H,12-13H2
• InChIKey: RLIADDCDSFTGRO-UHFFFAOYSA-N
• XLogP: 25.60
• TPSA: 161.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2002.95
LogP ≤ 5	25.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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

The IUPAC name of O-(4-fluorophenyl) 6-chloro-1-[4-(2-morpholin-4-ylethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-(4-fluorophenyl) 6-chloro-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-(4-fluorophenyl) 6-chloro-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;methyl 4-[6-chloro-2-(4-fluorophenoxy)carbothioyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoate (CID 160658180) is O-(4-fluorophenyl) 6-chloro-1-[4-(2-morpholin-4-ylethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-(4-fluorophenyl) 6-chloro-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-(4-fluorophenyl) 6-chloro-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;methyl 4-[6-chloro-2-(4-fluorophenoxy)carbothioyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoate.

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

The canonical SMILES for O-(4-fluorophenyl) 6-chloro-1-[4-(2-morpholin-4-ylethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-(4-fluorophenyl) 6-chloro-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-(4-fluorophenyl) 6-chloro-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;methyl 4-[6-chloro-2-(4-fluorophenoxy)carbothioyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoate is COC(=O)c1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=S)Oc2ccc(F)cc2)cc1.Fc1ccc(OC(=S)N2CCc3c([nH]c4ccc(Cl)cc34)C2c2ccc(C(F)(F)F)cc2)cc1.Fc1ccc(OC(=S)N2CCc3c([nH]c4ccc(Cl)cc34)C2c2ccc(OCCN3CCOCC3)cc2)cc1.Fc1ccc(OC(=S)N2CCc3c([nH]c4ccc(Cl)cc34)C2c2ccccc2)cc1.

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

The InChIKey is RLIADDCDSFTGRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClFN3O3S.C26H20ClFN2O3S.C25H17ClF4N2OS.C24H18ClFN2OS/c31-21-3-10-27-26(19-21)25-11-12-35(30(39)38-24-8-4-22(32)5-9-24)29(28(25)33-27)20-1-6-23(7-2-20)37-18-15-34-13-16-36-17-14-34;1-32-25(31)16-4-2-15(3-5-16)24-23-20(21-14-17(27)6-11-22(21)29-23)12-13-30(24)26(34)33-19-9-7-18(28)8-10-19;26-16-5-10-21-20(13-16)19-11-12-32(24(34)33-18-8-6-17(27)7-9-18)23(22(19)31-21)14-1-3-15(4-2-14)25(28,29)30;25-16-6-11-21-20(14-16)19-12-13-28(24(30)29-18-9-7-17(26)8-10-18)23(22(19)27-21)15-4-2-1-3-5-15/h1-10,19,29,33H,11-18H2;2-11,14,24,29H,12-13H2,1H3;1-10,13,23,31H,11-12H2;1-11,14,23,27H,12-13H2.

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

O-(4-fluorophenyl) 6-chloro-1-[4-(2-morpholin-4-ylethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-(4-fluorophenyl) 6-chloro-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-(4-fluorophenyl) 6-chloro-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;methyl 4-[6-chloro-2-(4-fluorophenoxy)carbothioyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoate has a molecular weight of 2002.95 g/mol, XLogP of 25.60, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for O-(4-fluorophenyl) 6-chloro-1-[4-(2-morpholin-4-ylethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-(4-fluorophenyl) 6-chloro-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-(4-fluorophenyl) 6-chloro-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;methyl 4-[6-chloro-2-(4-fluorophenoxy)carbothioyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoate is sourced from PubChem (CID 160658180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).