2-[1-methoxy-1-[7-methyl-1-(4-methylphenyl)sulfonyl-5-methylsulfonylindol-4-yl]ethyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile

C34H40N4O6S2Si — CID 86701461

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

2-[1-methoxy-1-[7-methyl-1-(4-methylphenyl)sulfonyl-5-methylsulfonylindol-4-yl]ethyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile (PubChem CID 86701461) has the molecular formula C34H40N4O6S2Si and a molecular weight of 692.94 g/mol. Its IUPAC name is 2-[1-methoxy-1-[7-methyl-1-(4-methylphenyl)sulfonyl-5-methylsulfonylindol-4-yl]ethyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[1-methoxy-1-[7-methyl-1-(4-methylphenyl)sulfonyl-5-methylsulfonylindol-4-yl]ethyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile
• PubChem CID: 86701461
• Molecular Formula: C34H40N4O6S2Si
• Molecular Weight: 692.94 g/mol
• Exact Mass: 692.22
• IUPAC Name: 2-[1-methoxy-1-[7-methyl-1-(4-methylphenyl)sulfonyl-5-methylsulfonylindol-4-yl]ethyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile
• SMILES: COC(C)(c1c(S(C)(=O)=O)cc(C)c2c1ccn2S(=O)(=O)c1ccc(C)cc1)c1nc2ccc(C#N)cc2n1COCC[Si](C)(C)C
• InChI: InChI=1S/C34H40N4O6S2Si/c1-23-9-12-26(13-10-23)46(41,42)38-16-15-27-31(30(45(5,39)40)19-24(2)32(27)38)34(3,43-4)33-36-28-14-11-25(21-35)20-29(28)37(33)22-44-17-18-47(6,7)8/h9-16,19-20H,17-18,22H2,1-8H3
• InChIKey: UZVGKGKWADUTCF-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 133.28 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.94
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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-[1-methoxy-1-[7-methyl-1-(4-methylphenyl)sulfonyl-5-methylsulfonylindol-4-yl]ethyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile?

The IUPAC name of 2-[1-methoxy-1-[7-methyl-1-(4-methylphenyl)sulfonyl-5-methylsulfonylindol-4-yl]ethyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile (CID 86701461) is 2-[1-methoxy-1-[7-methyl-1-(4-methylphenyl)sulfonyl-5-methylsulfonylindol-4-yl]ethyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile.

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

The canonical SMILES for 2-[1-methoxy-1-[7-methyl-1-(4-methylphenyl)sulfonyl-5-methylsulfonylindol-4-yl]ethyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile is COC(C)(c1c(S(C)(=O)=O)cc(C)c2c1ccn2S(=O)(=O)c1ccc(C)cc1)c1nc2ccc(C#N)cc2n1COCC[Si](C)(C)C.

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

The InChIKey is UZVGKGKWADUTCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N4O6S2Si/c1-23-9-12-26(13-10-23)46(41,42)38-16-15-27-31(30(45(5,39)40)19-24(2)32(27)38)34(3,43-4)33-36-28-14-11-25(21-35)20-29(28)37(33)22-44-17-18-47(6,7)8/h9-16,19-20H,17-18,22H2,1-8H3.

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

2-[1-methoxy-1-[7-methyl-1-(4-methylphenyl)sulfonyl-5-methylsulfonylindol-4-yl]ethyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile has a molecular weight of 692.94 g/mol, XLogP of 6.34, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-methoxy-1-[7-methyl-1-(4-methylphenyl)sulfonyl-5-methylsulfonylindol-4-yl]ethyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile is sourced from PubChem (CID 86701461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).