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

C26H26Cl2N2O3S — CID 145496103

About 6-chloro-2-(2-chlorophenyl)sulfonyl-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethane

6-chloro-2-(2-chlorophenyl)sulfonyl-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethane (PubChem CID 145496103) has the molecular formula C26H26Cl2N2O3S and a molecular weight of 517.48 g/mol. Its IUPAC name is 6-chloro-2-(2-chlorophenyl)sulfonyl-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethane.

Molecular Properties

• Compound Name: 6-chloro-2-(2-chlorophenyl)sulfonyl-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethane
• PubChem CID: 145496103
• Molecular Formula: C26H26Cl2N2O3S
• Molecular Weight: 517.48 g/mol
• Exact Mass: 516.10
• IUPAC Name: 6-chloro-2-(2-chlorophenyl)sulfonyl-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethane
• SMILES: CC.COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2S(=O)(=O)c2ccccc2Cl)cc1
• InChI: InChI=1S/C24H20Cl2N2O3S.C2H6/c1-31-17-9-6-15(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;1-2/h2-11,14,24,27H,12-13H2,1H3;1-2H3
• InChIKey: HXSIHEAKNFSZSB-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 62.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.48
LogP ≤ 5	6.85
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 6-chloro-2-(2-chlorophenyl)sulfonyl-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethane?

The IUPAC name of 6-chloro-2-(2-chlorophenyl)sulfonyl-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethane (CID 145496103) is 6-chloro-2-(2-chlorophenyl)sulfonyl-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethane.

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

The canonical SMILES for 6-chloro-2-(2-chlorophenyl)sulfonyl-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethane is CC.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;ethane?

The InChIKey is HXSIHEAKNFSZSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl2N2O3S.C2H6/c1-31-17-9-6-15(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;1-2/h2-11,14,24,27H,12-13H2,1H3;1-2H3.

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

6-chloro-2-(2-chlorophenyl)sulfonyl-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethane has a molecular weight of 517.48 g/mol, XLogP of 6.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 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;ethane is sourced from PubChem (CID 145496103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).