tert-butyl 4-[1-tert-butylsulfinyl-2-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]propan-2-yl]-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 4-[1-tert-butylsulfinyl-2-[6-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]propan-2-yl]-5-methoxy-7-methylindole-1-carboxylate

C72H100N8O10S2Si2 — CID 157325689

About tert-butyl 4-[1-tert-butylsulfinyl-2-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]propan-2-yl]-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 4-[1-tert-butylsulfinyl-2-[6-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]propan-2-yl]-5-methoxy-7-methylindole-1-carboxylate

tert-butyl 4-[1-tert-butylsulfinyl-2-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]propan-2-yl]-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 4-[1-tert-butylsulfinyl-2-[6-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]propan-2-yl]-5-methoxy-7-methylindole-1-carboxylate (PubChem CID 157325689) has the molecular formula C72H100N8O10S2Si2 and a molecular weight of 1357.94 g/mol. Its IUPAC name is tert-butyl 4-[1-tert-butylsulfinyl-2-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]propan-2-yl]-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 4-[1-tert-butylsulfinyl-2-[6-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]propan-2-yl]-5-methoxy-7-methylindole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[1-tert-butylsulfinyl-2-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]propan-2-yl]-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 4-[1-tert-butylsulfinyl-2-[6-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]propan-2-yl]-5-methoxy-7-methylindole-1-carboxylate
• PubChem CID: 157325689
• Molecular Formula: C72H100N8O10S2Si2
• Molecular Weight: 1357.94 g/mol
• Exact Mass: 1356.65
• IUPAC Name: tert-butyl 4-[1-tert-butylsulfinyl-2-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]propan-2-yl]-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 4-[1-tert-butylsulfinyl-2-[6-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]propan-2-yl]-5-methoxy-7-methylindole-1-carboxylate
• SMILES: COc1cc(C)c2c(ccn2C(=O)OC(C)(C)C)c1C(C)(CS(=O)C(C)(C)C)c1nc2cc(C#N)ccc2n1COCC[Si](C)(C)C.COc1cc(C)c2c(ccn2C(=O)OC(C)(C)C)c1C(C)(CS(=O)C(C)(C)C)c1nc2ccc(C#N)cc2n1COCC[Si](C)(C)C
• InChI: InChI=1S/2C36H50N4O5SSi/c1-24-19-29(43-9)30(26-15-16-39(31(24)26)33(41)45-34(2,3)4)36(8,22-46(42)35(5,6)7)32-38-27-20-25(21-37)13-14-28(27)40(32)23-44-17-18-47(10,11)12;1-24-19-29(43-9)30(26-15-16-39(31(24)26)33(41)45-34(2,3)4)36(8,22-46(42)35(5,6)7)32-38-27-14-13-25(21-37)20-28(27)40(32)23-44-17-18-47(10,11)12/h2*13-16,19-20H,17-18,22-23H2,1-12H3
• InChIKey: BERPEUHNBMXJQI-UHFFFAOYSA-N
• XLogP: 16.26
• TPSA: 216.74 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 20
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1357.94
LogP ≤ 5	16.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

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 tert-butyl 4-[1-tert-butylsulfinyl-2-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]propan-2-yl]-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 4-[1-tert-butylsulfinyl-2-[6-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]propan-2-yl]-5-methoxy-7-methylindole-1-carboxylate?

The IUPAC name of tert-butyl 4-[1-tert-butylsulfinyl-2-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]propan-2-yl]-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 4-[1-tert-butylsulfinyl-2-[6-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]propan-2-yl]-5-methoxy-7-methylindole-1-carboxylate (CID 157325689) is tert-butyl 4-[1-tert-butylsulfinyl-2-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]propan-2-yl]-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 4-[1-tert-butylsulfinyl-2-[6-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]propan-2-yl]-5-methoxy-7-methylindole-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[1-tert-butylsulfinyl-2-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]propan-2-yl]-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 4-[1-tert-butylsulfinyl-2-[6-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]propan-2-yl]-5-methoxy-7-methylindole-1-carboxylate?

The canonical SMILES for tert-butyl 4-[1-tert-butylsulfinyl-2-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]propan-2-yl]-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 4-[1-tert-butylsulfinyl-2-[6-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]propan-2-yl]-5-methoxy-7-methylindole-1-carboxylate is COc1cc(C)c2c(ccn2C(=O)OC(C)(C)C)c1C(C)(CS(=O)C(C)(C)C)c1nc2cc(C#N)ccc2n1COCC[Si](C)(C)C.COc1cc(C)c2c(ccn2C(=O)OC(C)(C)C)c1C(C)(CS(=O)C(C)(C)C)c1nc2ccc(C#N)cc2n1COCC[Si](C)(C)C.

What is the InChIKey of tert-butyl 4-[1-tert-butylsulfinyl-2-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]propan-2-yl]-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 4-[1-tert-butylsulfinyl-2-[6-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]propan-2-yl]-5-methoxy-7-methylindole-1-carboxylate?

The InChIKey is BERPEUHNBMXJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C36H50N4O5SSi/c1-24-19-29(43-9)30(26-15-16-39(31(24)26)33(41)45-34(2,3)4)36(8,22-46(42)35(5,6)7)32-38-27-20-25(21-37)13-14-28(27)40(32)23-44-17-18-47(10,11)12;1-24-19-29(43-9)30(26-15-16-39(31(24)26)33(41)45-34(2,3)4)36(8,22-46(42)35(5,6)7)32-38-27-14-13-25(21-37)20-28(27)40(32)23-44-17-18-47(10,11)12/h2*13-16,19-20H,17-18,22-23H2,1-12H3.

What are the key properties of tert-butyl 4-[1-tert-butylsulfinyl-2-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]propan-2-yl]-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 4-[1-tert-butylsulfinyl-2-[6-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]propan-2-yl]-5-methoxy-7-methylindole-1-carboxylate?

tert-butyl 4-[1-tert-butylsulfinyl-2-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]propan-2-yl]-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 4-[1-tert-butylsulfinyl-2-[6-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]propan-2-yl]-5-methoxy-7-methylindole-1-carboxylate has a molecular weight of 1357.94 g/mol, XLogP of 16.26, 20 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[1-tert-butylsulfinyl-2-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]propan-2-yl]-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 4-[1-tert-butylsulfinyl-2-[6-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]propan-2-yl]-5-methoxy-7-methylindole-1-carboxylate is sourced from PubChem (CID 157325689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).