O-(4-fluorophenyl) 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-(4-fluorophenyl) 6-chloro-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;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

C129H104Cl5F8N11O8S5 — CID 157372408

About O-(4-fluorophenyl) 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-(4-fluorophenyl) 6-chloro-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;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

O-(4-fluorophenyl) 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-(4-fluorophenyl) 6-chloro-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;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 (PubChem CID 157372408) has the molecular formula C129H104Cl5F8N11O8S5 and a molecular weight of 2425.90 g/mol. Its IUPAC name is O-(4-fluorophenyl) 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-(4-fluorophenyl) 6-chloro-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;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.

Molecular Properties

• Compound Name: O-(4-fluorophenyl) 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-(4-fluorophenyl) 6-chloro-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;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
• PubChem CID: 157372408
• Molecular Formula: C129H104Cl5F8N11O8S5
• Molecular Weight: 2425.90 g/mol
• Exact Mass: 2421.50
• IUPAC Name: O-(4-fluorophenyl) 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-(4-fluorophenyl) 6-chloro-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;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
• SMILES: COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=S)Oc2ccc(F)cc2)cc1.Cc1ccc(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.C25H17ClF4N2OS.C25H20ClFN2O2S.C25H20ClFN2OS.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;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;1-30-18-7-2-15(3-8-18)24-23-20(21-14-16(26)4-11-22(21)28-23)12-13-29(24)25(32)31-19-9-5-17(27)6-10-19;1-15-2-4-16(5-3-15)24-23-20(21-14-17(26)6-11-22(21)28-23)12-13-29(24)25(31)30-19-9-7-18(27)8-10-19;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;1-10,13,23,31H,11-12H2;2-11,14,24,28H,12-13H2,1H3;2-11,14,24,28H,12-13H2,1H3;1-11,14,23,27H,12-13H2
• InChIKey: BJXORWWPFRELFL-UHFFFAOYSA-N
• XLogP: 32.41
• TPSA: 172.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2425.90
LogP ≤ 5	32.41
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

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-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-(4-fluorophenyl) 6-chloro-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;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?

The IUPAC name of O-(4-fluorophenyl) 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-(4-fluorophenyl) 6-chloro-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;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 (CID 157372408) is O-(4-fluorophenyl) 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-(4-fluorophenyl) 6-chloro-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;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.

What is the SMILES notation for O-(4-fluorophenyl) 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-(4-fluorophenyl) 6-chloro-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;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?

The canonical SMILES for O-(4-fluorophenyl) 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-(4-fluorophenyl) 6-chloro-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;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 is COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=S)Oc2ccc(F)cc2)cc1.Cc1ccc(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-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-(4-fluorophenyl) 6-chloro-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;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?

The InChIKey is BJXORWWPFRELFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClFN3O3S.C25H17ClF4N2OS.C25H20ClFN2O2S.C25H20ClFN2OS.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;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;1-30-18-7-2-15(3-8-18)24-23-20(21-14-16(26)4-11-22(21)28-23)12-13-29(24)25(32)31-19-9-5-17(27)6-10-19;1-15-2-4-16(5-3-15)24-23-20(21-14-17(26)6-11-22(21)28-23)12-13-29(24)25(31)30-19-9-7-18(27)8-10-19;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;1-10,13,23,31H,11-12H2;2-11,14,24,28H,12-13H2,1H3;2-11,14,24,28H,12-13H2,1H3;1-11,14,23,27H,12-13H2.

What are the key properties of O-(4-fluorophenyl) 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-(4-fluorophenyl) 6-chloro-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;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?

O-(4-fluorophenyl) 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-(4-fluorophenyl) 6-chloro-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;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 has a molecular weight of 2425.90 g/mol, XLogP of 32.41, 15 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for O-(4-fluorophenyl) 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-(4-fluorophenyl) 6-chloro-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;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 is sourced from PubChem (CID 157372408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).