6-chloro-2-(2-chlorophenyl)sulfonyl-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenoxypropan-1-one;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

C100H84Cl5F3N8O10S2 — CID 158424779

About 6-chloro-2-(2-chlorophenyl)sulfonyl-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenoxypropan-1-one;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;1-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenoxypropan-1-one;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 158424779) has the molecular formula C100H84Cl5F3N8O10S2 and a molecular weight of 1856.21 g/mol. Its IUPAC name is 6-chloro-2-(2-chlorophenyl)sulfonyl-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenoxypropan-1-one;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;1-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenoxypropan-1-one;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: 158424779
• Molecular Formula: C100H84Cl5F3N8O10S2
• Molecular Weight: 1856.21 g/mol
• Exact Mass: 1852.41
• IUPAC Name: 6-chloro-2-(2-chlorophenyl)sulfonyl-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenoxypropan-1-one;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)C(C)Oc2ccccc2)cc1.COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Cc2cccs2)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/C27H25ClN2O3.C25H18ClF3N2O2.C24H20Cl2N2O3S.C24H21ClN2O2S/c1-17(33-21-6-4-3-5-7-21)27(31)30-15-14-22-23-16-19(28)10-13-24(23)29-25(22)26(30)18-8-11-20(32-2)12-9-18;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/h3-13,16-17,26,29H,14-15H2,1-2H3;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: HAXNOFJOOJTTNB-UHFFFAOYSA-N
• XLogP: 23.23
• TPSA: 207.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1856.21
LogP ≤ 5	23.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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;1-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenoxypropan-1-one;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;1-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenoxypropan-1-one;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 158424779) is 6-chloro-2-(2-chlorophenyl)sulfonyl-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenoxypropan-1-one;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;1-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenoxypropan-1-one;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;1-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenoxypropan-1-one;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)C(C)Oc2ccccc2)cc1.COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Cc2cccs2)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;1-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenoxypropan-1-one;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 HAXNOFJOOJTTNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN2O3.C25H18ClF3N2O2.C24H20Cl2N2O3S.C24H21ClN2O2S/c1-17(33-21-6-4-3-5-7-21)27(31)30-15-14-22-23-16-19(28)10-13-24(23)29-25(22)26(30)18-8-11-20(32-2)12-9-18;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/h3-13,16-17,26,29H,14-15H2,1-2H3;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;1-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenoxypropan-1-one;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;1-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenoxypropan-1-one;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 1856.21 g/mol, XLogP of 23.23, 16 rotatable bonds, 4 hydrogen bond donors, and 11 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;1-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenoxypropan-1-one;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 158424779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).