6-chloro-2-(2-chlorophenyl)sulfonyl-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;(3-chloro-4-fluorophenyl)-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone;1-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-thiophen-2-ylethanone;[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2,3,4-trifluorophenyl)methanone

C98H78Cl6F4N8O9S2 — CID 158011838

About 6-chloro-2-(2-chlorophenyl)sulfonyl-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;(3-chloro-4-fluorophenyl)-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone;1-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-thiophen-2-ylethanone;[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2,3,4-trifluorophenyl)methanone

6-chloro-2-(2-chlorophenyl)sulfonyl-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;(3-chloro-4-fluorophenyl)-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone;1-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-thiophen-2-ylethanone;[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2,3,4-trifluorophenyl)methanone (PubChem CID 158011838) has the molecular formula C98H78Cl6F4N8O9S2 and a molecular weight of 1864.59 g/mol. Its IUPAC name is 6-chloro-2-(2-chlorophenyl)sulfonyl-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;(3-chloro-4-fluorophenyl)-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone;1-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-thiophen-2-ylethanone;[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2,3,4-trifluorophenyl)methanone.

Molecular Properties

• Compound Name: 6-chloro-2-(2-chlorophenyl)sulfonyl-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;(3-chloro-4-fluorophenyl)-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone;1-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-thiophen-2-ylethanone;[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2,3,4-trifluorophenyl)methanone
• PubChem CID: 158011838
• Molecular Formula: C98H78Cl6F4N8O9S2
• Molecular Weight: 1864.59 g/mol
• Exact Mass: 1860.34
• IUPAC Name: 6-chloro-2-(2-chlorophenyl)sulfonyl-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;(3-chloro-4-fluorophenyl)-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone;1-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-thiophen-2-ylethanone;[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2,3,4-trifluorophenyl)methanone
• SMILES: COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Cc2cccs2)cc1.COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)c2ccc(F)c(Cl)c2)cc1.COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)c2ccc(F)c(F)c2F)cc1.COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2S(=O)(=O)c2ccccc2Cl)cc1
• InChI: InChI=1S/C25H19Cl2FN2O2.C25H18ClF3N2O2.C24H20Cl2N2O3S.C24H21ClN2O2S/c1-32-17-6-2-14(3-7-17)24-23-18(19-13-16(26)5-9-22(19)29-23)10-11-30(24)25(31)15-4-8-21(28)20(27)12-15;1-33-15-5-2-13(3-6-15)24-23-16(18-12-14(26)4-9-20(18)30-23)10-11-31(24)25(32)17-7-8-19(27)22(29)21(17)28;1-31-17-9-6-15(7-10-17)24-23-18(19-14-16(25)8-11-21(19)27-23)12-13-28(24)32(29,30)22-5-3-2-4-20(22)26;1-29-17-7-4-15(5-8-17)24-23-19(20-13-16(25)6-9-21(20)26-23)10-11-27(24)22(28)14-18-3-2-12-30-18/h2-9,12-13,24,29H,10-11H2,1H3;2-9,12,24,30H,10-11H2,1H3;2-11,14,24,27H,12-13H2,1H3;2-9,12-13,24,26H,10-11,14H2,1H3
• InChIKey: FEZHPLRQMYESBU-UHFFFAOYSA-N
• XLogP: 23.87
• TPSA: 198.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1864.59
LogP ≤ 5	23.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(2-chlorophenyl)sulfonyl-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;(3-chloro-4-fluorophenyl)-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone;1-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-thiophen-2-ylethanone;[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2,3,4-trifluorophenyl)methanone?

The IUPAC name of 6-chloro-2-(2-chlorophenyl)sulfonyl-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;(3-chloro-4-fluorophenyl)-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone;1-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-thiophen-2-ylethanone;[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2,3,4-trifluorophenyl)methanone (CID 158011838) is 6-chloro-2-(2-chlorophenyl)sulfonyl-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;(3-chloro-4-fluorophenyl)-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone;1-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-thiophen-2-ylethanone;[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2,3,4-trifluorophenyl)methanone.

What is the SMILES notation for 6-chloro-2-(2-chlorophenyl)sulfonyl-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;(3-chloro-4-fluorophenyl)-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone;1-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-thiophen-2-ylethanone;[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2,3,4-trifluorophenyl)methanone?

The canonical SMILES for 6-chloro-2-(2-chlorophenyl)sulfonyl-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;(3-chloro-4-fluorophenyl)-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone;1-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-thiophen-2-ylethanone;[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2,3,4-trifluorophenyl)methanone is COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Cc2cccs2)cc1.COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)c2ccc(F)c(Cl)c2)cc1.COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)c2ccc(F)c(F)c2F)cc1.COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2S(=O)(=O)c2ccccc2Cl)cc1.

What is the InChIKey of 6-chloro-2-(2-chlorophenyl)sulfonyl-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;(3-chloro-4-fluorophenyl)-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone;1-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-thiophen-2-ylethanone;[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2,3,4-trifluorophenyl)methanone?

The InChIKey is FEZHPLRQMYESBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl2FN2O2.C25H18ClF3N2O2.C24H20Cl2N2O3S.C24H21ClN2O2S/c1-32-17-6-2-14(3-7-17)24-23-18(19-13-16(26)5-9-22(19)29-23)10-11-30(24)25(31)15-4-8-21(28)20(27)12-15;1-33-15-5-2-13(3-6-15)24-23-16(18-12-14(26)4-9-20(18)30-23)10-11-31(24)25(32)17-7-8-19(27)22(29)21(17)28;1-31-17-9-6-15(7-10-17)24-23-18(19-14-16(25)8-11-21(19)27-23)12-13-28(24)32(29,30)22-5-3-2-4-20(22)26;1-29-17-7-4-15(5-8-17)24-23-19(20-13-16(25)6-9-21(20)26-23)10-11-27(24)22(28)14-18-3-2-12-30-18/h2-9,12-13,24,29H,10-11H2,1H3;2-9,12,24,30H,10-11H2,1H3;2-11,14,24,27H,12-13H2,1H3;2-9,12-13,24,26H,10-11,14H2,1H3.

What are the key properties of 6-chloro-2-(2-chlorophenyl)sulfonyl-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;(3-chloro-4-fluorophenyl)-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone;1-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-thiophen-2-ylethanone;[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2,3,4-trifluorophenyl)methanone?

6-chloro-2-(2-chlorophenyl)sulfonyl-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;(3-chloro-4-fluorophenyl)-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone;1-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-thiophen-2-ylethanone;[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2,3,4-trifluorophenyl)methanone has a molecular weight of 1864.59 g/mol, XLogP of 23.87, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-2-(2-chlorophenyl)sulfonyl-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;(3-chloro-4-fluorophenyl)-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone;1-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-thiophen-2-ylethanone;[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2,3,4-trifluorophenyl)methanone is sourced from PubChem (CID 158011838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).