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

C70H86F6N12O14Si2 — CID 158041121

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

tert-butyl 4-[1-[2-(2-acetylhydrazinyl)-2-oxoethoxy]-1-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2,2,2-trifluoroethyl]-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 4-[1-[2-(2-acetylhydrazinyl)-2-oxoethoxy]-1-[6-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2,2,2-trifluoroethyl]-5-methoxy-7-methylindole-1-carboxylate (PubChem CID 158041121) has the molecular formula C70H86F6N12O14Si2 and a molecular weight of 1489.69 g/mol. Its IUPAC name is tert-butyl 4-[1-[2-(2-acetylhydrazinyl)-2-oxoethoxy]-1-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2,2,2-trifluoroethyl]-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 4-[1-[2-(2-acetylhydrazinyl)-2-oxoethoxy]-1-[6-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2,2,2-trifluoroethyl]-5-methoxy-7-methylindole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[1-[2-(2-acetylhydrazinyl)-2-oxoethoxy]-1-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2,2,2-trifluoroethyl]-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 4-[1-[2-(2-acetylhydrazinyl)-2-oxoethoxy]-1-[6-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2,2,2-trifluoroethyl]-5-methoxy-7-methylindole-1-carboxylate
• PubChem CID: 158041121
• Molecular Formula: C70H86F6N12O14Si2
• Molecular Weight: 1489.69 g/mol
• Exact Mass: 1488.58
• IUPAC Name: tert-butyl 4-[1-[2-(2-acetylhydrazinyl)-2-oxoethoxy]-1-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2,2,2-trifluoroethyl]-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 4-[1-[2-(2-acetylhydrazinyl)-2-oxoethoxy]-1-[6-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2,2,2-trifluoroethyl]-5-methoxy-7-methylindole-1-carboxylate
• SMILES: COc1cc(C)c2c(ccn2C(=O)OC(C)(C)C)c1C(OCC(=O)NNC(C)=O)(c1nc2cc(C#N)ccc2n1COCC[Si](C)(C)C)C(F)(F)F.COc1cc(C)c2c(ccn2C(=O)OC(C)(C)C)c1C(OCC(=O)NNC(C)=O)(c1nc2ccc(C#N)cc2n1COCC[Si](C)(C)C)C(F)(F)F
• InChI: InChI=1S/2C35H43F3N6O7Si/c1-21-16-27(48-6)29(24-12-13-43(30(21)24)32(47)51-33(3,4)5)34(35(36,37)38,50-19-28(46)42-41-22(2)45)31-40-25-17-23(18-39)10-11-26(25)44(31)20-49-14-15-52(7,8)9;1-21-16-27(48-6)29(24-12-13-43(30(21)24)32(47)51-33(3,4)5)34(35(36,37)38,50-19-28(46)42-41-22(2)45)31-40-25-11-10-23(18-39)17-26(25)44(31)20-49-14-15-52(7,8)9/h2*10-13,16-17H,14-15,19-20H2,1-9H3,(H,41,45)(H,42,46)
• InChIKey: FIJBNINJOWXJCA-UHFFFAOYSA-N
• XLogP: 12.53
• TPSA: 317.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 22
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1489.69
LogP ≤ 5	12.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[2-(2-acetylhydrazinyl)-2-oxoethoxy]-1-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2,2,2-trifluoroethyl]-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 4-[1-[2-(2-acetylhydrazinyl)-2-oxoethoxy]-1-[6-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2,2,2-trifluoroethyl]-5-methoxy-7-methylindole-1-carboxylate?

The IUPAC name of tert-butyl 4-[1-[2-(2-acetylhydrazinyl)-2-oxoethoxy]-1-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2,2,2-trifluoroethyl]-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 4-[1-[2-(2-acetylhydrazinyl)-2-oxoethoxy]-1-[6-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2,2,2-trifluoroethyl]-5-methoxy-7-methylindole-1-carboxylate (CID 158041121) is tert-butyl 4-[1-[2-(2-acetylhydrazinyl)-2-oxoethoxy]-1-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2,2,2-trifluoroethyl]-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 4-[1-[2-(2-acetylhydrazinyl)-2-oxoethoxy]-1-[6-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2,2,2-trifluoroethyl]-5-methoxy-7-methylindole-1-carboxylate.

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

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

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

The InChIKey is FIJBNINJOWXJCA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C35H43F3N6O7Si/c1-21-16-27(48-6)29(24-12-13-43(30(21)24)32(47)51-33(3,4)5)34(35(36,37)38,50-19-28(46)42-41-22(2)45)31-40-25-17-23(18-39)10-11-26(25)44(31)20-49-14-15-52(7,8)9;1-21-16-27(48-6)29(24-12-13-43(30(21)24)32(47)51-33(3,4)5)34(35(36,37)38,50-19-28(46)42-41-22(2)45)31-40-25-11-10-23(18-39)17-26(25)44(31)20-49-14-15-52(7,8)9/h2*10-13,16-17H,14-15,19-20H2,1-9H3,(H,41,45)(H,42,46).

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

tert-butyl 4-[1-[2-(2-acetylhydrazinyl)-2-oxoethoxy]-1-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2,2,2-trifluoroethyl]-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 4-[1-[2-(2-acetylhydrazinyl)-2-oxoethoxy]-1-[6-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2,2,2-trifluoroethyl]-5-methoxy-7-methylindole-1-carboxylate has a molecular weight of 1489.69 g/mol, XLogP of 12.53, 22 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[1-[2-(2-acetylhydrazinyl)-2-oxoethoxy]-1-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2,2,2-trifluoroethyl]-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 4-[1-[2-(2-acetylhydrazinyl)-2-oxoethoxy]-1-[6-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2,2,2-trifluoroethyl]-5-methoxy-7-methylindole-1-carboxylate is sourced from PubChem (CID 158041121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).