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

C34H37F3N4O4S2Si — CID 86701472

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

2-[2,2,2-trifluoro-1-methoxy-1-[7-methyl-1-(4-methylphenyl)sulfonyl-5-methylsulfanylindol-4-yl]ethyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile (PubChem CID 86701472) has the molecular formula C34H37F3N4O4S2Si and a molecular weight of 714.91 g/mol. Its IUPAC name is 2-[2,2,2-trifluoro-1-methoxy-1-[7-methyl-1-(4-methylphenyl)sulfonyl-5-methylsulfanylindol-4-yl]ethyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[2,2,2-trifluoro-1-methoxy-1-[7-methyl-1-(4-methylphenyl)sulfonyl-5-methylsulfanylindol-4-yl]ethyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile
• PubChem CID: 86701472
• Molecular Formula: C34H37F3N4O4S2Si
• Molecular Weight: 714.91 g/mol
• Exact Mass: 714.20
• IUPAC Name: 2-[2,2,2-trifluoro-1-methoxy-1-[7-methyl-1-(4-methylphenyl)sulfonyl-5-methylsulfanylindol-4-yl]ethyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile
• SMILES: COC(c1c(SC)cc(C)c2c1ccn2S(=O)(=O)c1ccc(C)cc1)(c1nc2ccc(C#N)cc2n1COCC[Si](C)(C)C)C(F)(F)F
• InChI: InChI=1S/C34H37F3N4O4S2Si/c1-22-8-11-25(12-9-22)47(42,43)41-15-14-26-30(29(46-4)18-23(2)31(26)41)33(44-3,34(35,36)37)32-39-27-13-10-24(20-38)19-28(27)40(32)21-45-16-17-48(5,6)7/h8-15,18-19H,16-17,21H2,1-7H3
• InChIKey: PQYCFVNILCIWPL-UHFFFAOYSA-N
• XLogP: 8.20
• TPSA: 99.14 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.91
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of 2-[2,2,2-trifluoro-1-methoxy-1-[7-methyl-1-(4-methylphenyl)sulfonyl-5-methylsulfanylindol-4-yl]ethyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile (CID 86701472) is 2-[2,2,2-trifluoro-1-methoxy-1-[7-methyl-1-(4-methylphenyl)sulfonyl-5-methylsulfanylindol-4-yl]ethyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile.

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

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

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

The InChIKey is PQYCFVNILCIWPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37F3N4O4S2Si/c1-22-8-11-25(12-9-22)47(42,43)41-15-14-26-30(29(46-4)18-23(2)31(26)41)33(44-3,34(35,36)37)32-39-27-13-10-24(20-38)19-28(27)40(32)21-45-16-17-48(5,6)7/h8-15,18-19H,16-17,21H2,1-7H3.

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

2-[2,2,2-trifluoro-1-methoxy-1-[7-methyl-1-(4-methylphenyl)sulfonyl-5-methylsulfanylindol-4-yl]ethyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile has a molecular weight of 714.91 g/mol, XLogP of 8.20, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,2,2-trifluoro-1-methoxy-1-[7-methyl-1-(4-methylphenyl)sulfonyl-5-methylsulfanylindol-4-yl]ethyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile is sourced from PubChem (CID 86701472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).