2-[5,7-dimethyl-1-(4-methylphenyl)sulfonylindole-4-carbonyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile

C32H34N4O4SSi — CID 86701612

About 2-[5,7-dimethyl-1-(4-methylphenyl)sulfonylindole-4-carbonyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile

2-[5,7-dimethyl-1-(4-methylphenyl)sulfonylindole-4-carbonyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile (PubChem CID 86701612) has the molecular formula C32H34N4O4SSi and a molecular weight of 598.80 g/mol. Its IUPAC name is 2-[5,7-dimethyl-1-(4-methylphenyl)sulfonylindole-4-carbonyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[5,7-dimethyl-1-(4-methylphenyl)sulfonylindole-4-carbonyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile
• PubChem CID: 86701612
• Molecular Formula: C32H34N4O4SSi
• Molecular Weight: 598.80 g/mol
• Exact Mass: 598.21
• IUPAC Name: 2-[5,7-dimethyl-1-(4-methylphenyl)sulfonylindole-4-carbonyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile
• SMILES: Cc1ccc(S(=O)(=O)n2ccc3c(C(=O)c4nc5ccc(C#N)cc5n4COCC[Si](C)(C)C)c(C)cc(C)c32)cc1
• InChI: InChI=1S/C32H34N4O4SSi/c1-21-7-10-25(11-8-21)41(38,39)36-14-13-26-29(22(2)17-23(3)30(26)36)31(37)32-34-27-12-9-24(19-33)18-28(27)35(32)20-40-15-16-42(4,5)6/h7-14,17-18H,15-16,20H2,1-6H3
• InChIKey: RWAYZKFVIAZJET-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 106.98 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.80
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5,7-dimethyl-1-(4-methylphenyl)sulfonylindole-4-carbonyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile?

The IUPAC name of 2-[5,7-dimethyl-1-(4-methylphenyl)sulfonylindole-4-carbonyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile (CID 86701612) is 2-[5,7-dimethyl-1-(4-methylphenyl)sulfonylindole-4-carbonyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile.

What is the SMILES notation for 2-[5,7-dimethyl-1-(4-methylphenyl)sulfonylindole-4-carbonyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile?

The canonical SMILES for 2-[5,7-dimethyl-1-(4-methylphenyl)sulfonylindole-4-carbonyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile is Cc1ccc(S(=O)(=O)n2ccc3c(C(=O)c4nc5ccc(C#N)cc5n4COCC[Si](C)(C)C)c(C)cc(C)c32)cc1.

What is the InChIKey of 2-[5,7-dimethyl-1-(4-methylphenyl)sulfonylindole-4-carbonyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile?

The InChIKey is RWAYZKFVIAZJET-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O4SSi/c1-21-7-10-25(11-8-21)41(38,39)36-14-13-26-29(22(2)17-23(3)30(26)36)31(37)32-34-27-12-9-24(19-33)18-28(27)35(32)20-40-15-16-42(4,5)6/h7-14,17-18H,15-16,20H2,1-6H3.

What are the key properties of 2-[5,7-dimethyl-1-(4-methylphenyl)sulfonylindole-4-carbonyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile?

2-[5,7-dimethyl-1-(4-methylphenyl)sulfonylindole-4-carbonyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile has a molecular weight of 598.80 g/mol, XLogP of 6.57, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5,7-dimethyl-1-(4-methylphenyl)sulfonylindole-4-carbonyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile is sourced from PubChem (CID 86701612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).