(4-chlorophenyl) 6-chloro-1-[4-(2-hydroxy-4-methylsulfonylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(2-hydroxypentoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;O-(4-fluorophenyl) 6-bromo-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-(4-fluorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;methyl 4-[6-bromo-2-(4-fluorophenoxy)carbothioyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoate

C134H113Br3Cl4F6N10O15S4 — CID 158662921

About (4-chlorophenyl) 6-chloro-1-[4-(2-hydroxy-4-methylsulfonylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(2-hydroxypentoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;O-(4-fluorophenyl) 6-bromo-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-(4-fluorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;methyl 4-[6-bromo-2-(4-fluorophenoxy)carbothioyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoate

(4-chlorophenyl) 6-chloro-1-[4-(2-hydroxy-4-methylsulfonylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(2-hydroxypentoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;O-(4-fluorophenyl) 6-bromo-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-(4-fluorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;methyl 4-[6-bromo-2-(4-fluorophenoxy)carbothioyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoate (PubChem CID 158662921) has the molecular formula C134H113Br3Cl4F6N10O15S4 and a molecular weight of 2727.21 g/mol. Its IUPAC name is (4-chlorophenyl) 6-chloro-1-[4-(2-hydroxy-4-methylsulfonylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(2-hydroxypentoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;O-(4-fluorophenyl) 6-bromo-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-(4-fluorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;methyl 4-[6-bromo-2-(4-fluorophenoxy)carbothioyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoate.

Molecular Properties

• Compound Name: (4-chlorophenyl) 6-chloro-1-[4-(2-hydroxy-4-methylsulfonylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(2-hydroxypentoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;O-(4-fluorophenyl) 6-bromo-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-(4-fluorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;methyl 4-[6-bromo-2-(4-fluorophenoxy)carbothioyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoate
• PubChem CID: 158662921
• Molecular Formula: C134H113Br3Cl4F6N10O15S4
• Molecular Weight: 2727.21 g/mol
• Exact Mass: 2720.35
• IUPAC Name: (4-chlorophenyl) 6-chloro-1-[4-(2-hydroxy-4-methylsulfonylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(2-hydroxypentoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;O-(4-fluorophenyl) 6-bromo-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-(4-fluorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;methyl 4-[6-bromo-2-(4-fluorophenoxy)carbothioyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoate
• SMILES: CCCC(O)COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(Cl)cc2)cc1.COC(=O)c1ccc(C2c3[nH]c4ccc(Br)cc4c3CCN2C(=S)Oc2ccc(F)cc2)cc1.CS(=O)(=O)CCC(O)COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(Cl)cc2)cc1.Cc1ccc(C2c3[nH]c4ccc(Br)cc4c3CCN2C(=S)Oc2ccc(F)cc2)cc1.Fc1ccc(OC(=S)N2CCc3c([nH]c4ccc(Br)cc34)C2c2ccc(C(F)(F)F)cc2)cc1
• InChI: InChI=1S/C29H28Cl2N2O6S.C29H28Cl2N2O4.C26H20BrFN2O3S.C25H17BrF4N2OS.C25H20BrFN2OS/c1-40(36,37)15-13-21(34)17-38-22-7-2-18(3-8-22)28-27-24(25-16-20(31)6-11-26(25)32-27)12-14-33(28)29(35)39-23-9-4-19(30)5-10-23;1-2-3-21(34)17-36-22-9-4-18(5-10-22)28-27-24(25-16-20(31)8-13-26(25)32-27)14-15-33(28)29(35)37-23-11-6-19(30)7-12-23;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;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/h2-11,16,21,28,32,34H,12-15,17H2,1H3;4-13,16,21,28,32,34H,2-3,14-15,17H2,1H3;2-11,14,24,29H,12-13H2,1H3;1-10,13,23,31H,11-12H2;2-11,14,24,28H,12-13H2,1H3
• InChIKey: ICZGHVOGWSQION-UHFFFAOYSA-N
• XLogP: 33.21
• TPSA: 294.80 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 22
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2727.21
LogP ≤ 5	33.21
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

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 (4-chlorophenyl) 6-chloro-1-[4-(2-hydroxy-4-methylsulfonylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(2-hydroxypentoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;O-(4-fluorophenyl) 6-bromo-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-(4-fluorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;methyl 4-[6-bromo-2-(4-fluorophenoxy)carbothioyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoate?

The IUPAC name of (4-chlorophenyl) 6-chloro-1-[4-(2-hydroxy-4-methylsulfonylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(2-hydroxypentoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;O-(4-fluorophenyl) 6-bromo-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-(4-fluorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;methyl 4-[6-bromo-2-(4-fluorophenoxy)carbothioyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoate (CID 158662921) is (4-chlorophenyl) 6-chloro-1-[4-(2-hydroxy-4-methylsulfonylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(2-hydroxypentoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;O-(4-fluorophenyl) 6-bromo-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-(4-fluorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;methyl 4-[6-bromo-2-(4-fluorophenoxy)carbothioyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoate.

What is the SMILES notation for (4-chlorophenyl) 6-chloro-1-[4-(2-hydroxy-4-methylsulfonylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(2-hydroxypentoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;O-(4-fluorophenyl) 6-bromo-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-(4-fluorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;methyl 4-[6-bromo-2-(4-fluorophenoxy)carbothioyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoate?

The canonical SMILES for (4-chlorophenyl) 6-chloro-1-[4-(2-hydroxy-4-methylsulfonylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(2-hydroxypentoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;O-(4-fluorophenyl) 6-bromo-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-(4-fluorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;methyl 4-[6-bromo-2-(4-fluorophenoxy)carbothioyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoate is CCCC(O)COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(Cl)cc2)cc1.COC(=O)c1ccc(C2c3[nH]c4ccc(Br)cc4c3CCN2C(=S)Oc2ccc(F)cc2)cc1.CS(=O)(=O)CCC(O)COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(Cl)cc2)cc1.Cc1ccc(C2c3[nH]c4ccc(Br)cc4c3CCN2C(=S)Oc2ccc(F)cc2)cc1.Fc1ccc(OC(=S)N2CCc3c([nH]c4ccc(Br)cc34)C2c2ccc(C(F)(F)F)cc2)cc1.

What is the InChIKey of (4-chlorophenyl) 6-chloro-1-[4-(2-hydroxy-4-methylsulfonylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(2-hydroxypentoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;O-(4-fluorophenyl) 6-bromo-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-(4-fluorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;methyl 4-[6-bromo-2-(4-fluorophenoxy)carbothioyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoate?

The InChIKey is ICZGHVOGWSQION-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28Cl2N2O6S.C29H28Cl2N2O4.C26H20BrFN2O3S.C25H17BrF4N2OS.C25H20BrFN2OS/c1-40(36,37)15-13-21(34)17-38-22-7-2-18(3-8-22)28-27-24(25-16-20(31)6-11-26(25)32-27)12-14-33(28)29(35)39-23-9-4-19(30)5-10-23;1-2-3-21(34)17-36-22-9-4-18(5-10-22)28-27-24(25-16-20(31)8-13-26(25)32-27)14-15-33(28)29(35)37-23-11-6-19(30)7-12-23;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;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/h2-11,16,21,28,32,34H,12-15,17H2,1H3;4-13,16,21,28,32,34H,2-3,14-15,17H2,1H3;2-11,14,24,29H,12-13H2,1H3;1-10,13,23,31H,11-12H2;2-11,14,24,28H,12-13H2,1H3.

What are the key properties of (4-chlorophenyl) 6-chloro-1-[4-(2-hydroxy-4-methylsulfonylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(2-hydroxypentoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;O-(4-fluorophenyl) 6-bromo-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-(4-fluorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;methyl 4-[6-bromo-2-(4-fluorophenoxy)carbothioyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoate?

(4-chlorophenyl) 6-chloro-1-[4-(2-hydroxy-4-methylsulfonylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(2-hydroxypentoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;O-(4-fluorophenyl) 6-bromo-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-(4-fluorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;methyl 4-[6-bromo-2-(4-fluorophenoxy)carbothioyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoate has a molecular weight of 2727.21 g/mol, XLogP of 33.21, 22 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (4-chlorophenyl) 6-chloro-1-[4-(2-hydroxy-4-methylsulfonylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(2-hydroxypentoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;O-(4-fluorophenyl) 6-bromo-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;O-(4-fluorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate;methyl 4-[6-bromo-2-(4-fluorophenoxy)carbothioyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoate is sourced from PubChem (CID 158662921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).