tert-butyl 4-[[6-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-hydroxymethyl]-5-(difluoromethoxy)-7-methylindole-1-carboxylate

C30H36F2N4O5Si — CID 86701445

About tert-butyl 4-[[6-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-hydroxymethyl]-5-(difluoromethoxy)-7-methylindole-1-carboxylate

tert-butyl 4-[[6-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-hydroxymethyl]-5-(difluoromethoxy)-7-methylindole-1-carboxylate (PubChem CID 86701445) has the molecular formula C30H36F2N4O5Si and a molecular weight of 598.72 g/mol. Its IUPAC name is tert-butyl 4-[[6-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-hydroxymethyl]-5-(difluoromethoxy)-7-methylindole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[6-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-hydroxymethyl]-5-(difluoromethoxy)-7-methylindole-1-carboxylate
• PubChem CID: 86701445
• Molecular Formula: C30H36F2N4O5Si
• Molecular Weight: 598.72 g/mol
• Exact Mass: 598.24
• IUPAC Name: tert-butyl 4-[[6-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-hydroxymethyl]-5-(difluoromethoxy)-7-methylindole-1-carboxylate
• SMILES: Cc1cc(OC(F)F)c(C(O)c2nc3ccc(C#N)cc3n2COCC[Si](C)(C)C)c2ccn(C(=O)OC(C)(C)C)c12
• InChI: InChI=1S/C30H36F2N4O5Si/c1-18-14-23(40-28(31)32)24(20-10-11-35(25(18)20)29(38)41-30(2,3)4)26(37)27-34-21-9-8-19(16-33)15-22(21)36(27)17-39-12-13-42(5,6)7/h8-11,14-15,26,28,37H,12-13,17H2,1-7H3
• InChIKey: PCVSZLOADXEORK-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 111.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.72
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	1
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 tert-butyl 4-[[6-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-hydroxymethyl]-5-(difluoromethoxy)-7-methylindole-1-carboxylate?

The IUPAC name of tert-butyl 4-[[6-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-hydroxymethyl]-5-(difluoromethoxy)-7-methylindole-1-carboxylate (CID 86701445) is tert-butyl 4-[[6-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-hydroxymethyl]-5-(difluoromethoxy)-7-methylindole-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[[6-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-hydroxymethyl]-5-(difluoromethoxy)-7-methylindole-1-carboxylate is Cc1cc(OC(F)F)c(C(O)c2nc3ccc(C#N)cc3n2COCC[Si](C)(C)C)c2ccn(C(=O)OC(C)(C)C)c12.

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

The InChIKey is PCVSZLOADXEORK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F2N4O5Si/c1-18-14-23(40-28(31)32)24(20-10-11-35(25(18)20)29(38)41-30(2,3)4)26(37)27-34-21-9-8-19(16-33)15-22(21)36(27)17-39-12-13-42(5,6)7/h8-11,14-15,26,28,37H,12-13,17H2,1-7H3.

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

tert-butyl 4-[[6-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-hydroxymethyl]-5-(difluoromethoxy)-7-methylindole-1-carboxylate has a molecular weight of 598.72 g/mol, XLogP of 6.95, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[6-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-hydroxymethyl]-5-(difluoromethoxy)-7-methylindole-1-carboxylate is sourced from PubChem (CID 86701445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).