2-[(5-ethyl-7-methyl-1H-indol-4-yl)-methoxy-(4-methylphenyl)sulfonylmethyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile

C34H40N4O4SSi — CID 90010617

About 2-[(5-ethyl-7-methyl-1H-indol-4-yl)-methoxy-(4-methylphenyl)sulfonylmethyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile

2-[(5-ethyl-7-methyl-1H-indol-4-yl)-methoxy-(4-methylphenyl)sulfonylmethyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile (PubChem CID 90010617) has the molecular formula C34H40N4O4SSi and a molecular weight of 628.87 g/mol. Its IUPAC name is 2-[(5-ethyl-7-methyl-1H-indol-4-yl)-methoxy-(4-methylphenyl)sulfonylmethyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[(5-ethyl-7-methyl-1H-indol-4-yl)-methoxy-(4-methylphenyl)sulfonylmethyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile
• PubChem CID: 90010617
• Molecular Formula: C34H40N4O4SSi
• Molecular Weight: 628.87 g/mol
• Exact Mass: 628.25
• IUPAC Name: 2-[(5-ethyl-7-methyl-1H-indol-4-yl)-methoxy-(4-methylphenyl)sulfonylmethyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile
• SMILES: CCc1cc(C)c2[nH]ccc2c1C(OC)(c1nc2ccc(C#N)cc2n1COCC[Si](C)(C)C)S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C34H40N4O4SSi/c1-8-26-19-24(3)32-28(15-16-36-32)31(26)34(41-4,43(39,40)27-12-9-23(2)10-13-27)33-37-29-14-11-25(21-35)20-30(29)38(33)22-42-17-18-44(5,6)7/h9-16,19-20,36H,8,17-18,22H2,1-7H3
• InChIKey: VXSSVRBHIAQXKN-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 110.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.87
LogP ≤ 5	7.20
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'}

Frequently Asked Questions

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

The IUPAC name of 2-[(5-ethyl-7-methyl-1H-indol-4-yl)-methoxy-(4-methylphenyl)sulfonylmethyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile (CID 90010617) is 2-[(5-ethyl-7-methyl-1H-indol-4-yl)-methoxy-(4-methylphenyl)sulfonylmethyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile.

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

The canonical SMILES for 2-[(5-ethyl-7-methyl-1H-indol-4-yl)-methoxy-(4-methylphenyl)sulfonylmethyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile is CCc1cc(C)c2[nH]ccc2c1C(OC)(c1nc2ccc(C#N)cc2n1COCC[Si](C)(C)C)S(=O)(=O)c1ccc(C)cc1.

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

The InChIKey is VXSSVRBHIAQXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N4O4SSi/c1-8-26-19-24(3)32-28(15-16-36-32)31(26)34(41-4,43(39,40)27-12-9-23(2)10-13-27)33-37-29-14-11-25(21-35)20-30(29)38(33)22-42-17-18-44(5,6)7/h9-16,19-20,36H,8,17-18,22H2,1-7H3.

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

2-[(5-ethyl-7-methyl-1H-indol-4-yl)-methoxy-(4-methylphenyl)sulfonylmethyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile has a molecular weight of 628.87 g/mol, XLogP of 7.20, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-ethyl-7-methyl-1H-indol-4-yl)-methoxy-(4-methylphenyl)sulfonylmethyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile is sourced from PubChem (CID 90010617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).