2-(benzenesulfonyl)-6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole

C24H21ClN2O3S — CID 171354809

About 2-(benzenesulfonyl)-6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole

2-(benzenesulfonyl)-6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 171354809) has the molecular formula C24H21ClN2O3S and a molecular weight of 452.96 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

• Compound Name: 2-(benzenesulfonyl)-6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
• PubChem CID: 171354809
• Molecular Formula: C24H21ClN2O3S
• Molecular Weight: 452.96 g/mol
• Exact Mass: 452.10
• IUPAC Name: 2-(benzenesulfonyl)-6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
• SMILES: COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2S(=O)(=O)c2ccccc2)cc1
• InChI: InChI=1S/C24H21ClN2O3S/c1-30-18-10-7-16(8-11-18)24-23-20(21-15-17(25)9-12-22(21)26-23)13-14-27(24)31(28,29)19-5-3-2-4-6-19/h2-12,15,24,26H,13-14H2,1H3
• InChIKey: UFDGSICZSCOVLL-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 62.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.96
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The IUPAC name of 2-(benzenesulfonyl)-6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 171354809) is 2-(benzenesulfonyl)-6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole.

What is the SMILES notation for 2-(benzenesulfonyl)-6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The canonical SMILES for 2-(benzenesulfonyl)-6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole is COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2S(=O)(=O)c2ccccc2)cc1.

What is the InChIKey of 2-(benzenesulfonyl)-6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The InChIKey is UFDGSICZSCOVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O3S/c1-30-18-10-7-16(8-11-18)24-23-20(21-15-17(25)9-12-22(21)26-23)13-14-27(24)31(28,29)19-5-3-2-4-6-19/h2-12,15,24,26H,13-14H2,1H3.

What are the key properties of 2-(benzenesulfonyl)-6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?

2-(benzenesulfonyl)-6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 452.96 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(benzenesulfonyl)-6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 171354809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).