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

IUPACtert-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
SMILESCOC(=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
InChIInChI=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
InChIKeyISAOURBYRLODST-UHFFFAOYSA-N
MW1405.61 g/mol
LogP14.54
Rot. Bonds22

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 Nametert-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 CID158788982
Molecular FormulaC68H82F6N8O14Si2
Molecular Weight1405.61 g/mol
Exact Mass1404.54
IUPAC Nametert-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
SMILESCOC(=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
InChIInChI=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
InChIKeyISAOURBYRLODST-UHFFFAOYSA-N
XLogP14.54
TPSA253.66 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds22
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001405.61
LogP ≤ 514.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

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'}

Analyze 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 with MolForge

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Related Compounds

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
tert-butyl 4-[1-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2,2,2-trifluoro-1-methoxyethyl]-5-methoxy-7-methylindole-1-carboxylate
CID 86701503
tert-butyl 4-[1-[6-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-1-hydroxyethyl]-5-methoxy-7-methylindole-1-carboxylate
CID 86701489
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
tert-butyl 4-[1-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-3-methoxy-2-methyl-3-oxopropyl]-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 4-[1-[6-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-3-methoxy-2-methyl-3-oxopropyl]-5-methoxy-7-methylindole-1-carboxylate
CID 158911053
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
methyl 4-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-4-[5-methoxy-7-methyl-1-(2-trimethylsilylethoxymethyl)indol-4-yl]pentanoate
CID 86701776
tert-butyl 4-[[6-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-hydroxymethyl]-5-(difluoromethoxy)-7-methylindole-1-carboxylate
CID 86701445
2-[2,2,2-trifluoro-1-methoxy-1-[7-methyl-1-(4-methylphenyl)sulfonyl-5-methylsulfanylindol-4-yl]ethyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile
CID 86701472
N-[1-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-2-methylpropane-2-sulfinamide
CID 90057375
tert-butyl 4-[1-(5-cyano-1H-indol-2-yl)-2,2,2-trifluoro-1-hydroxyethyl]-5-methoxy-7-methylindole-1-carboxylate
CID 141457350
2-[1-methoxy-1-[7-methyl-1-(4-methylphenyl)sulfonyl-5-methylsulfonylindol-4-yl]ethyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile
CID 86701461

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).