ethyl 2-[1-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2,2,2-trifluoro-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethoxy]acetate

C30H35F3N4O5Si — CID 90057038

About ethyl 2-[1-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2,2,2-trifluoro-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethoxy]acetate

ethyl 2-[1-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2,2,2-trifluoro-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethoxy]acetate (PubChem CID 90057038) has the molecular formula C30H35F3N4O5Si and a molecular weight of 616.71 g/mol. Its IUPAC name is ethyl 2-[1-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2,2,2-trifluoro-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[1-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2,2,2-trifluoro-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethoxy]acetate
• PubChem CID: 90057038
• Molecular Formula: C30H35F3N4O5Si
• Molecular Weight: 616.71 g/mol
• Exact Mass: 616.23
• IUPAC Name: ethyl 2-[1-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2,2,2-trifluoro-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethoxy]acetate
• SMILES: CCOC(=O)COC(c1c(OC)cc(C)c2[nH]ccc12)(c1nc2cc(C#N)ccc2n1COCC[Si](C)(C)C)C(F)(F)F
• InChI: InChI=1S/C30H35F3N4O5Si/c1-7-41-25(38)17-42-29(30(31,32)33,26-21-10-11-35-27(21)19(2)14-24(26)39-3)28-36-22-15-20(16-34)8-9-23(22)37(28)18-40-12-13-43(4,5)6/h8-11,14-15,35H,7,12-13,17-18H2,1-6H3
• InChIKey: NNVYJUWIPBLBDZ-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 111.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.71
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 ethyl 2-[1-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2,2,2-trifluoro-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethoxy]acetate?

The IUPAC name of ethyl 2-[1-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2,2,2-trifluoro-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethoxy]acetate (CID 90057038) is ethyl 2-[1-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2,2,2-trifluoro-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethoxy]acetate.

What is the SMILES notation for ethyl 2-[1-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2,2,2-trifluoro-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethoxy]acetate?

The canonical SMILES for ethyl 2-[1-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2,2,2-trifluoro-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethoxy]acetate is CCOC(=O)COC(c1c(OC)cc(C)c2[nH]ccc12)(c1nc2cc(C#N)ccc2n1COCC[Si](C)(C)C)C(F)(F)F.

What is the InChIKey of ethyl 2-[1-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2,2,2-trifluoro-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethoxy]acetate?

The InChIKey is NNVYJUWIPBLBDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F3N4O5Si/c1-7-41-25(38)17-42-29(30(31,32)33,26-21-10-11-35-27(21)19(2)14-24(26)39-3)28-36-22-15-20(16-34)8-9-23(22)37(28)18-40-12-13-43(4,5)6/h8-11,14-15,35H,7,12-13,17-18H2,1-6H3.

What are the key properties of ethyl 2-[1-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2,2,2-trifluoro-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethoxy]acetate?

ethyl 2-[1-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2,2,2-trifluoro-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethoxy]acetate has a molecular weight of 616.71 g/mol, XLogP of 6.40, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[1-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2,2,2-trifluoro-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethoxy]acetate is sourced from PubChem (CID 90057038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).