4-[6-chloro-2-(4-fluorophenoxy)carbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoic acid;6-chloro-1-(4-methoxyphenyl)-N-[2-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;(4-chlorophenyl) 6-chloro-1-[4-(4-chlorophenoxy)carbonyloxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C134H100Cl8F5N11O18S — CID 158548435

About 4-[6-chloro-2-(4-fluorophenoxy)carbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoic acid;6-chloro-1-(4-methoxyphenyl)-N-[2-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;(4-chlorophenyl) 6-chloro-1-[4-(4-chlorophenoxy)carbonyloxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

4-[6-chloro-2-(4-fluorophenoxy)carbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoic acid;6-chloro-1-(4-methoxyphenyl)-N-[2-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;(4-chlorophenyl) 6-chloro-1-[4-(4-chlorophenoxy)carbonyloxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 158548435) has the molecular formula C134H100Cl8F5N11O18S and a molecular weight of 2563.01 g/mol. Its IUPAC name is 4-[6-chloro-2-(4-fluorophenoxy)carbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoic acid;6-chloro-1-(4-methoxyphenyl)-N-[2-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;(4-chlorophenyl) 6-chloro-1-[4-(4-chlorophenoxy)carbonyloxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: 4-[6-chloro-2-(4-fluorophenoxy)carbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoic acid;6-chloro-1-(4-methoxyphenyl)-N-[2-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;(4-chlorophenyl) 6-chloro-1-[4-(4-chlorophenoxy)carbonyloxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 158548435
• Molecular Formula: C134H100Cl8F5N11O18S
• Molecular Weight: 2563.01 g/mol
• Exact Mass: 2557.44
• IUPAC Name: 4-[6-chloro-2-(4-fluorophenoxy)carbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoic acid;6-chloro-1-(4-methoxyphenyl)-N-[2-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;(4-chlorophenyl) 6-chloro-1-[4-(4-chlorophenoxy)carbonyloxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• SMILES: COC(=O)c1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(Cl)cc2)cc1.COC(=O)c1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(F)cc2)cc1.COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=S)Nc2ccccc2C(F)(F)F)cc1.O=C(O)c1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(F)cc2)cc1.O=C(Oc1ccc(Cl)cc1)Oc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C31H21Cl3N2O5.C26H20Cl2N2O4.C26H21ClF3N3OS.C26H20ClFN2O4.C25H18ClFN2O4/c32-19-3-10-22(11-4-19)39-30(37)36-16-15-25-26-17-21(34)7-14-27(26)35-28(25)29(36)18-1-8-23(9-2-18)40-31(38)41-24-12-5-20(33)6-13-24;1-33-25(31)16-4-2-15(3-5-16)24-23-20(21-14-18(28)8-11-22(21)29-23)12-13-30(24)26(32)34-19-9-6-17(27)7-10-19;1-34-17-9-6-15(7-10-17)24-23-18(19-14-16(27)8-11-21(19)31-23)12-13-33(24)25(35)32-22-5-3-2-4-20(22)26(28,29)30;1-33-25(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(32)34-19-9-7-18(28)8-10-19;26-16-5-10-21-20(13-16)19-11-12-29(25(32)33-18-8-6-17(27)7-9-18)23(22(19)28-21)14-1-3-15(4-2-14)24(30)31/h1-14,17,29,35H,15-16H2;2-11,14,24,29H,12-13H2,1H3;2-11,14,24,31H,12-13H2,1H3,(H,32,35);2-11,14,24,29H,12-13H2,1H3;1-10,13,23,28H,11-12H2,(H,30,31)
• InChIKey: HPKNKSIKYKUIRL-UHFFFAOYSA-N
• XLogP: 34.15
• TPSA: 347.04 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2563.01
LogP ≤ 5	34.15
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': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-2-(4-fluorophenoxy)carbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoic acid;6-chloro-1-(4-methoxyphenyl)-N-[2-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;(4-chlorophenyl) 6-chloro-1-[4-(4-chlorophenoxy)carbonyloxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The IUPAC name of 4-[6-chloro-2-(4-fluorophenoxy)carbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoic acid;6-chloro-1-(4-methoxyphenyl)-N-[2-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;(4-chlorophenyl) 6-chloro-1-[4-(4-chlorophenoxy)carbonyloxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 158548435) is 4-[6-chloro-2-(4-fluorophenoxy)carbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoic acid;6-chloro-1-(4-methoxyphenyl)-N-[2-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;(4-chlorophenyl) 6-chloro-1-[4-(4-chlorophenoxy)carbonyloxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

What is the SMILES notation for 4-[6-chloro-2-(4-fluorophenoxy)carbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoic acid;6-chloro-1-(4-methoxyphenyl)-N-[2-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;(4-chlorophenyl) 6-chloro-1-[4-(4-chlorophenoxy)carbonyloxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The canonical SMILES for 4-[6-chloro-2-(4-fluorophenoxy)carbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoic acid;6-chloro-1-(4-methoxyphenyl)-N-[2-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;(4-chlorophenyl) 6-chloro-1-[4-(4-chlorophenoxy)carbonyloxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is COC(=O)c1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(Cl)cc2)cc1.COC(=O)c1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(F)cc2)cc1.COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=S)Nc2ccccc2C(F)(F)F)cc1.O=C(O)c1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(F)cc2)cc1.O=C(Oc1ccc(Cl)cc1)Oc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(Cl)cc2)cc1.

What is the InChIKey of 4-[6-chloro-2-(4-fluorophenoxy)carbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoic acid;6-chloro-1-(4-methoxyphenyl)-N-[2-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;(4-chlorophenyl) 6-chloro-1-[4-(4-chlorophenoxy)carbonyloxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The InChIKey is HPKNKSIKYKUIRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21Cl3N2O5.C26H20Cl2N2O4.C26H21ClF3N3OS.C26H20ClFN2O4.C25H18ClFN2O4/c32-19-3-10-22(11-4-19)39-30(37)36-16-15-25-26-17-21(34)7-14-27(26)35-28(25)29(36)18-1-8-23(9-2-18)40-31(38)41-24-12-5-20(33)6-13-24;1-33-25(31)16-4-2-15(3-5-16)24-23-20(21-14-18(28)8-11-22(21)29-23)12-13-30(24)26(32)34-19-9-6-17(27)7-10-19;1-34-17-9-6-15(7-10-17)24-23-18(19-14-16(27)8-11-21(19)31-23)12-13-33(24)25(35)32-22-5-3-2-4-20(22)26(28,29)30;1-33-25(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(32)34-19-9-7-18(28)8-10-19;26-16-5-10-21-20(13-16)19-11-12-29(25(32)33-18-8-6-17(27)7-9-18)23(22(19)28-21)14-1-3-15(4-2-14)24(30)31/h1-14,17,29,35H,15-16H2;2-11,14,24,29H,12-13H2,1H3;2-11,14,24,31H,12-13H2,1H3,(H,32,35);2-11,14,24,29H,12-13H2,1H3;1-10,13,23,28H,11-12H2,(H,30,31).

What are the key properties of 4-[6-chloro-2-(4-fluorophenoxy)carbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoic acid;6-chloro-1-(4-methoxyphenyl)-N-[2-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;(4-chlorophenyl) 6-chloro-1-[4-(4-chlorophenoxy)carbonyloxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

4-[6-chloro-2-(4-fluorophenoxy)carbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoic acid;6-chloro-1-(4-methoxyphenyl)-N-[2-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;(4-chlorophenyl) 6-chloro-1-[4-(4-chlorophenoxy)carbonyloxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 2563.01 g/mol, XLogP of 34.15, 16 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-chloro-2-(4-fluorophenoxy)carbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoic acid;6-chloro-1-(4-methoxyphenyl)-N-[2-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;(4-chlorophenyl) 6-chloro-1-[4-(4-chlorophenoxy)carbonyloxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 158548435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).