Tert-butyl 4-[1-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2,2,2-trifluoro-1-(2-methoxy-2-oxoethoxy)ethyl]-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 4-[1-[6-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2,2,2-trifluoro-1-(2-methoxy-2-oxoethoxy)ethyl]-5-methoxy-7-methylindole-1-carboxylate

C₆₈H₈₂F₆N₈O₁₄Si₂ — CID 158788982

About Tert-butyl 4-[1-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2,2,2-trifluoro-1-(2-methoxy-2-oxoethoxy)ethyl]-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 4-[1-[6-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2,2,2-trifluoro-1-(2-methoxy-2-oxoethoxy)ethyl]-5-methoxy-7-methylindole-1-carboxylate

Tert-butyl 4-[1-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2,2,2-trifluoro-1-(2-methoxy-2-oxoethoxy)ethyl]-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 4-[1-[6-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2,2,2-trifluoro-1-(2-methoxy-2-oxoethoxy)ethyl]-5-methoxy-7-methylindole-1-carboxylate (PubChem CID 158788982) has the molecular formula C₆₈H₈₂F₆N₈O₁₄Si₂ and a molecular weight of 1405.61 g/mol. Its IUPAC name is tert-butyl 4-[1-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2,2,2-trifluoro-1-(2-methoxy-2-oxoethoxy)ethyl]-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 4-[1-[6-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2,2,2-trifluoro-1-(2-methoxy-2-oxoethoxy)ethyl]-5-methoxy-7-methylindole-1-carboxylate.

Molecular Properties

• Compound Name: Tert-butyl 4-[1-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2,2,2-trifluoro-1-(2-methoxy-2-oxoethoxy)ethyl]-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 4-[1-[6-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2,2,2-trifluoro-1-(2-methoxy-2-oxoethoxy)ethyl]-5-methoxy-7-methylindole-1-carboxylate
• PubChem CID: 158788982
• Molecular Formula: C₆₈H₈₂F₆N₈O₁₄Si₂
• Molecular Weight: 1405.61 g/mol
• Exact Mass: 1404.54
• IUPAC Name: tert-butyl 4-[1-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2,2,2-trifluoro-1-(2-methoxy-2-oxoethoxy)ethyl]-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 4-[1-[6-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2,2,2-trifluoro-1-(2-methoxy-2-oxoethoxy)ethyl]-5-methoxy-7-methylindole-1-carboxylate
• SMILES: COC(=O)COC(c1c(OC)cc(C)c2c1ccn2C(=O)OC(C)(C)C)(c1nc2cc(C#N)ccc2n1COCC[Si](C)(C)C)C(F)(F)F.COC(=O)COC(c1c(OC)cc(C)c2c1ccn2C(=O)OC(C)(C)C)(c1nc2ccc(C#N)cc2n1COCC[Si](C)(C)C)C(F)(F)F
• InChI: InChI=1S/2C34H41F3N4O7Si/c1-21-16-26(44-5)28(23-12-13-40(29(21)23)31(43)48-32(2,3)4)33(34(35,36)37,47-19-27(42)45-6)30-39-24-17-22(18-38)10-11-25(24)41(30)20-46-14-15-49(7,8)9;1-21-16-26(44-5)28(23-12-13-40(29(21)23)31(43)48-32(2,3)4)33(34(35,36)37,47-19-27(42)45-6)30-39-24-11-10-22(18-38)17-25(24)41(30)20-46-14-15-49(7,8)9/h2*10-13,16-17H,14-15,19-20H2,1-9H3
• InChIKey: ISAOURBYRLODST-UHFFFAOYSA-N
• XLogP: 14.54
• TPSA: 253.66 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 22
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1405.61
LogP ≤ 5	14.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2,2,2-trifluoro-1-(2-methoxy-2-oxoethoxy)ethyl]-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 4-[1-[6-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2,2,2-trifluoro-1-(2-methoxy-2-oxoethoxy)ethyl]-5-methoxy-7-methylindole-1-carboxylate?

The IUPAC name of Tert-butyl 4-[1-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2,2,2-trifluoro-1-(2-methoxy-2-oxoethoxy)ethyl]-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 4-[1-[6-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2,2,2-trifluoro-1-(2-methoxy-2-oxoethoxy)ethyl]-5-methoxy-7-methylindole-1-carboxylate (CID 158788982) is tert-butyl 4-[1-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2,2,2-trifluoro-1-(2-methoxy-2-oxoethoxy)ethyl]-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 4-[1-[6-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2,2,2-trifluoro-1-(2-methoxy-2-oxoethoxy)ethyl]-5-methoxy-7-methylindole-1-carboxylate.

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

The canonical SMILES for Tert-butyl 4-[1-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2,2,2-trifluoro-1-(2-methoxy-2-oxoethoxy)ethyl]-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 4-[1-[6-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2,2,2-trifluoro-1-(2-methoxy-2-oxoethoxy)ethyl]-5-methoxy-7-methylindole-1-carboxylate is COC(=O)COC(c1c(OC)cc(C)c2c1ccn2C(=O)OC(C)(C)C)(c1nc2cc(C#N)ccc2n1COCC[Si](C)(C)C)C(F)(F)F.COC(=O)COC(c1c(OC)cc(C)c2c1ccn2C(=O)OC(C)(C)C)(c1nc2ccc(C#N)cc2n1COCC[Si](C)(C)C)C(F)(F)F.

What is the InChIKey of Tert-butyl 4-[1-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2,2,2-trifluoro-1-(2-methoxy-2-oxoethoxy)ethyl]-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 4-[1-[6-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2,2,2-trifluoro-1-(2-methoxy-2-oxoethoxy)ethyl]-5-methoxy-7-methylindole-1-carboxylate?

The InChIKey is ISAOURBYRLODST-UHFFFAOYSA-N. The full InChI is InChI=1S/2C34H41F3N4O7Si/c1-21-16-26(44-5)28(23-12-13-40(29(21)23)31(43)48-32(2,3)4)33(34(35,36)37,47-19-27(42)45-6)30-39-24-17-22(18-38)10-11-25(24)41(30)20-46-14-15-49(7,8)9;1-21-16-26(44-5)28(23-12-13-40(29(21)23)31(43)48-32(2,3)4)33(34(35,36)37,47-19-27(42)45-6)30-39-24-11-10-22(18-38)17-25(24)41(30)20-46-14-15-49(7,8)9/h2*10-13,16-17H,14-15,19-20H2,1-9H3.

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

Tert-butyl 4-[1-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2,2,2-trifluoro-1-(2-methoxy-2-oxoethoxy)ethyl]-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 4-[1-[6-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2,2,2-trifluoro-1-(2-methoxy-2-oxoethoxy)ethyl]-5-methoxy-7-methylindole-1-carboxylate has a molecular weight of 1405.61 g/mol, XLogP of 14.54, 22 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl 4-[1-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2,2,2-trifluoro-1-(2-methoxy-2-oxoethoxy)ethyl]-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 4-[1-[6-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2,2,2-trifluoro-1-(2-methoxy-2-oxoethoxy)ethyl]-5-methoxy-7-methylindole-1-carboxylate is sourced from PubChem (CID 158788982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158788982 — identifiers, structure, computed properties (public domain)

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