butyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate;(2-chlorophenyl) 6-chloro-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;3-methylbutyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate;propan-2-yl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate;propyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate

C116H115Cl6F3N10O6S8 — CID 159570666

About butyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate;(2-chlorophenyl) 6-chloro-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;3-methylbutyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate;propan-2-yl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate;propyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate

butyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate;(2-chlorophenyl) 6-chloro-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;3-methylbutyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate;propan-2-yl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate;propyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate (PubChem CID 159570666) has the molecular formula C116H115Cl6F3N10O6S8 and a molecular weight of 2271.51 g/mol. Its IUPAC name is butyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate;(2-chlorophenyl) 6-chloro-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;3-methylbutyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate;propan-2-yl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate;propyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate.

Molecular Properties

• Compound Name: butyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate;(2-chlorophenyl) 6-chloro-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;3-methylbutyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate;propan-2-yl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate;propyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate
• PubChem CID: 159570666
• Molecular Formula: C116H115Cl6F3N10O6S8
• Molecular Weight: 2271.51 g/mol
• Exact Mass: 2266.49
• IUPAC Name: butyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate;(2-chlorophenyl) 6-chloro-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;3-methylbutyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate;propan-2-yl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate;propyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate
• SMILES: CCCCSC(=S)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OC)cc1.CCCSC(=S)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OC)cc1.COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=S)SC(C)C)cc1.COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=S)SCCC(C)C)cc1.O=C(Oc1ccccc1Cl)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C25H17Cl2F3N2O2.C24H27ClN2OS2.C23H25ClN2OS2.2C22H23ClN2OS2/c26-16-9-10-20-18(13-16)17-11-12-32(24(33)34-21-4-2-1-3-19(21)27)23(22(17)31-20)14-5-7-15(8-6-14)25(28,29)30;1-15(2)11-13-30-24(29)27-12-10-19-20-14-17(25)6-9-21(20)26-22(19)23(27)16-4-7-18(28-3)8-5-16;1-3-4-13-29-23(28)26-12-11-18-19-14-16(24)7-10-20(19)25-21(18)22(26)15-5-8-17(27-2)9-6-15;1-13(2)28-22(27)25-11-10-17-18-12-15(23)6-9-19(18)24-20(17)21(25)14-4-7-16(26-3)8-5-14;1-3-12-28-22(27)25-11-10-17-18-13-15(23)6-9-19(18)24-20(17)21(25)14-4-7-16(26-2)8-5-14/h1-10,13,23,31H,11-12H2;4-9,14-15,23,26H,10-13H2,1-3H3;5-10,14,22,25H,3-4,11-13H2,1-2H3;4-9,12-13,21,24H,10-11H2,1-3H3;4-9,13,21,24H,3,10-12H2,1-2H3
• InChIKey: MHTRAJYJPDDVQF-UHFFFAOYSA-N
• XLogP: 33.49
• TPSA: 158.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2271.51
LogP ≤ 5	33.49
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of butyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate;(2-chlorophenyl) 6-chloro-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;3-methylbutyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate;propan-2-yl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate;propyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate?

The IUPAC name of butyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate;(2-chlorophenyl) 6-chloro-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;3-methylbutyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate;propan-2-yl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate;propyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate (CID 159570666) is butyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate;(2-chlorophenyl) 6-chloro-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;3-methylbutyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate;propan-2-yl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate;propyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate.

What is the SMILES notation for butyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate;(2-chlorophenyl) 6-chloro-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;3-methylbutyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate;propan-2-yl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate;propyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate?

The canonical SMILES for butyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate;(2-chlorophenyl) 6-chloro-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;3-methylbutyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate;propan-2-yl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate;propyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate is CCCCSC(=S)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OC)cc1.CCCSC(=S)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OC)cc1.COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=S)SC(C)C)cc1.COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=S)SCCC(C)C)cc1.O=C(Oc1ccccc1Cl)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(C(F)(F)F)cc1.

What is the InChIKey of butyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate;(2-chlorophenyl) 6-chloro-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;3-methylbutyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate;propan-2-yl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate;propyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate?

The InChIKey is MHTRAJYJPDDVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17Cl2F3N2O2.C24H27ClN2OS2.C23H25ClN2OS2.2C22H23ClN2OS2/c26-16-9-10-20-18(13-16)17-11-12-32(24(33)34-21-4-2-1-3-19(21)27)23(22(17)31-20)14-5-7-15(8-6-14)25(28,29)30;1-15(2)11-13-30-24(29)27-12-10-19-20-14-17(25)6-9-21(20)26-22(19)23(27)16-4-7-18(28-3)8-5-16;1-3-4-13-29-23(28)26-12-11-18-19-14-16(24)7-10-20(19)25-21(18)22(26)15-5-8-17(27-2)9-6-15;1-13(2)28-22(27)25-11-10-17-18-12-15(23)6-9-19(18)24-20(17)21(25)14-4-7-16(26-3)8-5-14;1-3-12-28-22(27)25-11-10-17-18-13-15(23)6-9-19(18)24-20(17)21(25)14-4-7-16(26-2)8-5-14/h1-10,13,23,31H,11-12H2;4-9,14-15,23,26H,10-13H2,1-3H3;5-10,14,22,25H,3-4,11-13H2,1-2H3;4-9,12-13,21,24H,10-11H2,1-3H3;4-9,13,21,24H,3,10-12H2,1-2H3.

What are the key properties of butyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate;(2-chlorophenyl) 6-chloro-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;3-methylbutyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate;propan-2-yl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate;propyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate?

butyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate;(2-chlorophenyl) 6-chloro-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;3-methylbutyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate;propan-2-yl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate;propyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate has a molecular weight of 2271.51 g/mol, XLogP of 33.49, 19 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate;(2-chlorophenyl) 6-chloro-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;3-methylbutyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate;propan-2-yl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate;propyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate is sourced from PubChem (CID 159570666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).