(1S)-1-(4-chlorophenyl)-2-(4-propan-2-ylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

C26H25ClN2O2S — CID 92870612

About (1S)-1-(4-chlorophenyl)-2-(4-propan-2-ylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

(1S)-1-(4-chlorophenyl)-2-(4-propan-2-ylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 92870612) has the molecular formula C26H25ClN2O2S and a molecular weight of 465.02 g/mol. Its IUPAC name is (1S)-1-(4-chlorophenyl)-2-(4-propan-2-ylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

• Compound Name: (1S)-1-(4-chlorophenyl)-2-(4-propan-2-ylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
• PubChem CID: 92870612
• Molecular Formula: C26H25ClN2O2S
• Molecular Weight: 465.02 g/mol
• Exact Mass: 464.13
• IUPAC Name: (1S)-1-(4-chlorophenyl)-2-(4-propan-2-ylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
• SMILES: CC(C)c1ccc(S(=O)(=O)N2CCc3c([nH]c4ccccc34)[C@@H]2c2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C26H25ClN2O2S/c1-17(2)18-9-13-21(14-10-18)32(30,31)29-16-15-23-22-5-3-4-6-24(22)28-25(23)26(29)19-7-11-20(27)12-8-19/h3-14,17,26,28H,15-16H2,1-2H3/t26-/m0/s1
• InChIKey: YPEOTLSFTACKFH-SANMLTNESA-N
• XLogP: 6.28
• TPSA: 53.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.02
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-chlorophenyl)-2-(4-propan-2-ylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The IUPAC name of (1S)-1-(4-chlorophenyl)-2-(4-propan-2-ylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 92870612) is (1S)-1-(4-chlorophenyl)-2-(4-propan-2-ylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.

What is the SMILES notation for (1S)-1-(4-chlorophenyl)-2-(4-propan-2-ylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The canonical SMILES for (1S)-1-(4-chlorophenyl)-2-(4-propan-2-ylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is CC(C)c1ccc(S(=O)(=O)N2CCc3c([nH]c4ccccc34)[C@@H]2c2ccc(Cl)cc2)cc1.

What is the InChIKey of (1S)-1-(4-chlorophenyl)-2-(4-propan-2-ylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The InChIKey is YPEOTLSFTACKFH-SANMLTNESA-N. The full InChI is InChI=1S/C26H25ClN2O2S/c1-17(2)18-9-13-21(14-10-18)32(30,31)29-16-15-23-22-5-3-4-6-24(22)28-25(23)26(29)19-7-11-20(27)12-8-19/h3-14,17,26,28H,15-16H2,1-2H3/t26-/m0/s1.

What are the key properties of (1S)-1-(4-chlorophenyl)-2-(4-propan-2-ylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?

(1S)-1-(4-chlorophenyl)-2-(4-propan-2-ylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 465.02 g/mol, XLogP of 6.28, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-(4-chlorophenyl)-2-(4-propan-2-ylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 92870612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).