2-[[7-methyl-1-(4-methylphenyl)sulfonyl-5-(2-trimethylsilylethoxymethoxymethyl)indol-4-yl]methyl]-3H-benzimidazole-5-carbonitrile

C32H36N4O4SSi — CID 86701556

About 2-[[7-methyl-1-(4-methylphenyl)sulfonyl-5-(2-trimethylsilylethoxymethoxymethyl)indol-4-yl]methyl]-3H-benzimidazole-5-carbonitrile

2-[[7-methyl-1-(4-methylphenyl)sulfonyl-5-(2-trimethylsilylethoxymethoxymethyl)indol-4-yl]methyl]-3H-benzimidazole-5-carbonitrile (PubChem CID 86701556) has the molecular formula C32H36N4O4SSi and a molecular weight of 600.82 g/mol. Its IUPAC name is 2-[[7-methyl-1-(4-methylphenyl)sulfonyl-5-(2-trimethylsilylethoxymethoxymethyl)indol-4-yl]methyl]-3H-benzimidazole-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[[7-methyl-1-(4-methylphenyl)sulfonyl-5-(2-trimethylsilylethoxymethoxymethyl)indol-4-yl]methyl]-3H-benzimidazole-5-carbonitrile
• PubChem CID: 86701556
• Molecular Formula: C32H36N4O4SSi
• Molecular Weight: 600.82 g/mol
• Exact Mass: 600.22
• IUPAC Name: 2-[[7-methyl-1-(4-methylphenyl)sulfonyl-5-(2-trimethylsilylethoxymethoxymethyl)indol-4-yl]methyl]-3H-benzimidazole-5-carbonitrile
• SMILES: Cc1ccc(S(=O)(=O)n2ccc3c(Cc4nc5ccc(C#N)cc5[nH]4)c(COCOCC[Si](C)(C)C)cc(C)c32)cc1
• InChI: InChI=1S/C32H36N4O4SSi/c1-22-6-9-26(10-7-22)41(37,38)36-13-12-27-28(18-31-34-29-11-8-24(19-33)17-30(29)35-31)25(16-23(2)32(27)36)20-40-21-39-14-15-42(3,4)5/h6-13,16-17H,14-15,18,20-21H2,1-5H3,(H,34,35)
• InChIKey: JDWMUEGIGSELOF-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 110.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.82
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[7-methyl-1-(4-methylphenyl)sulfonyl-5-(2-trimethylsilylethoxymethoxymethyl)indol-4-yl]methyl]-3H-benzimidazole-5-carbonitrile?

The IUPAC name of 2-[[7-methyl-1-(4-methylphenyl)sulfonyl-5-(2-trimethylsilylethoxymethoxymethyl)indol-4-yl]methyl]-3H-benzimidazole-5-carbonitrile (CID 86701556) is 2-[[7-methyl-1-(4-methylphenyl)sulfonyl-5-(2-trimethylsilylethoxymethoxymethyl)indol-4-yl]methyl]-3H-benzimidazole-5-carbonitrile.

What is the SMILES notation for 2-[[7-methyl-1-(4-methylphenyl)sulfonyl-5-(2-trimethylsilylethoxymethoxymethyl)indol-4-yl]methyl]-3H-benzimidazole-5-carbonitrile?

The canonical SMILES for 2-[[7-methyl-1-(4-methylphenyl)sulfonyl-5-(2-trimethylsilylethoxymethoxymethyl)indol-4-yl]methyl]-3H-benzimidazole-5-carbonitrile is Cc1ccc(S(=O)(=O)n2ccc3c(Cc4nc5ccc(C#N)cc5[nH]4)c(COCOCC[Si](C)(C)C)cc(C)c32)cc1.

What is the InChIKey of 2-[[7-methyl-1-(4-methylphenyl)sulfonyl-5-(2-trimethylsilylethoxymethoxymethyl)indol-4-yl]methyl]-3H-benzimidazole-5-carbonitrile?

The InChIKey is JDWMUEGIGSELOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O4SSi/c1-22-6-9-26(10-7-22)41(37,38)36-13-12-27-28(18-31-34-29-11-8-24(19-33)17-30(29)35-31)25(16-23(2)32(27)36)20-40-21-39-14-15-42(3,4)5/h6-13,16-17H,14-15,18,20-21H2,1-5H3,(H,34,35).

What are the key properties of 2-[[7-methyl-1-(4-methylphenyl)sulfonyl-5-(2-trimethylsilylethoxymethoxymethyl)indol-4-yl]methyl]-3H-benzimidazole-5-carbonitrile?

2-[[7-methyl-1-(4-methylphenyl)sulfonyl-5-(2-trimethylsilylethoxymethoxymethyl)indol-4-yl]methyl]-3H-benzimidazole-5-carbonitrile has a molecular weight of 600.82 g/mol, XLogP of 6.66, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[7-methyl-1-(4-methylphenyl)sulfonyl-5-(2-trimethylsilylethoxymethoxymethyl)indol-4-yl]methyl]-3H-benzimidazole-5-carbonitrile is sourced from PubChem (CID 86701556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).