1-(4,4-diethoxybutyl)-2-(4-methylphenyl)sulfinyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

C26H34N2O3S — CID 102007144

About 1-(4,4-diethoxybutyl)-2-(4-methylphenyl)sulfinyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

1-(4,4-diethoxybutyl)-2-(4-methylphenyl)sulfinyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 102007144) has the molecular formula C26H34N2O3S and a molecular weight of 454.64 g/mol. Its IUPAC name is 1-(4,4-diethoxybutyl)-2-(4-methylphenyl)sulfinyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

• Compound Name: 1-(4,4-diethoxybutyl)-2-(4-methylphenyl)sulfinyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
• PubChem CID: 102007144
• Molecular Formula: C26H34N2O3S
• Molecular Weight: 454.64 g/mol
• Exact Mass: 454.23
• IUPAC Name: 1-(4,4-diethoxybutyl)-2-(4-methylphenyl)sulfinyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
• SMILES: CCOC(CCCC1c2[nH]c3ccccc3c2CCN1S(=O)c1ccc(C)cc1)OCC
• InChI: InChI=1S/C26H34N2O3S/c1-4-30-25(31-5-2)12-8-11-24-26-22(21-9-6-7-10-23(21)27-26)17-18-28(24)32(29)20-15-13-19(3)14-16-20/h6-7,9-10,13-16,24-25,27H,4-5,8,11-12,17-18H2,1-3H3
• InChIKey: RGPFXOSNZMGCAG-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 54.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.64
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4,4-diethoxybutyl)-2-(4-methylphenyl)sulfinyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The IUPAC name of 1-(4,4-diethoxybutyl)-2-(4-methylphenyl)sulfinyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 102007144) is 1-(4,4-diethoxybutyl)-2-(4-methylphenyl)sulfinyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.

What is the SMILES notation for 1-(4,4-diethoxybutyl)-2-(4-methylphenyl)sulfinyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The canonical SMILES for 1-(4,4-diethoxybutyl)-2-(4-methylphenyl)sulfinyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is CCOC(CCCC1c2[nH]c3ccccc3c2CCN1S(=O)c1ccc(C)cc1)OCC.

What is the InChIKey of 1-(4,4-diethoxybutyl)-2-(4-methylphenyl)sulfinyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The InChIKey is RGPFXOSNZMGCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O3S/c1-4-30-25(31-5-2)12-8-11-24-26-22(21-9-6-7-10-23(21)27-26)17-18-28(24)32(29)20-15-13-19(3)14-16-20/h6-7,9-10,13-16,24-25,27H,4-5,8,11-12,17-18H2,1-3H3.

What are the key properties of 1-(4,4-diethoxybutyl)-2-(4-methylphenyl)sulfinyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?

1-(4,4-diethoxybutyl)-2-(4-methylphenyl)sulfinyl-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 454.64 g/mol, XLogP of 5.67, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4,4-diethoxybutyl)-2-(4-methylphenyl)sulfinyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 102007144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).