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

C68H88N8O12Si2 — CID 158911053

IUPACtert-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
SMILESCOC(=O)C(C)C(c1c(OC)cc(C)c2c1ccn2C(=O)OC(C)(C)C)c1nc2cc(C#N)ccc2n1COCC[Si](C)(C)C.COC(=O)C(C)C(c1c(OC)cc(C)c2c1ccn2C(=O)OC(C)(C)C)c1nc2ccc(C#N)cc2n1COCC[Si](C)(C)C
InChIInChI=1S/2C34H44N4O6Si/c1-21-17-27(41-6)29(24-13-14-37(30(21)24)33(40)44-34(3,4)5)28(22(2)32(39)42-7)31-36-25-18-23(19-35)11-12-26(25)38(31)20-43-15-16-45(8,9)10;1-21-17-27(41-6)29(24-13-14-37(30(21)24)33(40)44-34(3,4)5)28(22(2)32(39)42-7)31-36-25-12-11-23(19-35)18-26(25)38(31)20-43-15-16-45(8,9)10/h2*11-14,17-18,22,28H,15-16,20H2,1-10H3
InChIKeyJGQPPCAFSHQXTM-UHFFFAOYSA-N
MW1265.67 g/mol
LogP14.43
Rot. Bonds20

About 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

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 (PubChem CID 158911053) has the molecular formula C68H88N8O12Si2 and a molecular weight of 1265.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID158911053
Molecular FormulaC68H88N8O12Si2
Molecular Weight1265.67 g/mol
Exact Mass1264.61
IUPAC Nametert-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
SMILESCOC(=O)C(C)C(c1c(OC)cc(C)c2c1ccn2C(=O)OC(C)(C)C)c1nc2cc(C#N)ccc2n1COCC[Si](C)(C)C.COC(=O)C(C)C(c1c(OC)cc(C)c2c1ccn2C(=O)OC(C)(C)C)c1nc2ccc(C#N)cc2n1COCC[Si](C)(C)C
InChIInChI=1S/2C34H44N4O6Si/c1-21-17-27(41-6)29(24-13-14-37(30(21)24)33(40)44-34(3,4)5)28(22(2)32(39)42-7)31-36-25-18-23(19-35)11-12-26(25)38(31)20-43-15-16-45(8,9)10;1-21-17-27(41-6)29(24-13-14-37(30(21)24)33(40)44-34(3,4)5)28(22(2)32(39)42-7)31-36-25-12-11-23(19-35)18-26(25)38(31)20-43-15-16-45(8,9)10/h2*11-14,17-18,22,28H,15-16,20H2,1-10H3
InChIKeyJGQPPCAFSHQXTM-UHFFFAOYSA-N
XLogP14.43
TPSA235.20 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds20
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001265.67
LogP ≤ 514.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

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]-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 with MolForge

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Related Compounds

tert-butyl 4-[[6-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-hydroxymethyl]-5-(difluoromethoxy)-7-methylindole-1-carboxylate
CID 86701445
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
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]-2,2,2-trifluoro-1-methoxyethyl]-5-methoxy-7-methylindole-1-carboxylate
CID 86701503
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-3-(2-trimethylsilylethoxymethyl)-1H-benzimidazol-3-ium-2-yl]-4-methoxy-3-methyl-4-oxobutyl]-5-methoxy-7-methylindole-1-carboxylate
CID 140620331
2-[amino-(2-methoxy-4,6-dimethylphenyl)methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile
CID 140748572
N-[[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-[5,7-dimethyl-1-(4-methylphenyl)sulfonylindol-4-yl]methyl]-2,2,2-trifluoro-N-methylacetamide;N-[[6-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-[5,7-dimethyl-1-(4-methylphenyl)sulfonylindol-4-yl]methyl]-2,2,2-trifluoro-N-methylacetamide
CID 158180178
methyl 4-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-4-[5-methoxy-7-methyl-1-(2-trimethylsilylethoxymethyl)indol-4-yl]pentanoate
CID 86701776
N-[[6-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-[5,7-dimethyl-1-(4-methylphenyl)sulfonylindol-4-yl]methyl]methanesulfonamide
CID 86701639
2-[dimethylamino-(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile
CID 90057383

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C(C)C(c1c(OC)cc(C)c2c1ccn2C(=O)OC(C)(C)C)c1nc2cc(C#N)ccc2n1COCC[Si](C)(C)C.COC(=O)C(C)C(c1c(OC)cc(C)c2c1ccn2C(=O)OC(C)(C)C)c1nc2ccc(C#N)cc2n1COCC[Si](C)(C)C.
What is the InChIKey of 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?
The InChIKey is JGQPPCAFSHQXTM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C34H44N4O6Si/c1-21-17-27(41-6)29(24-13-14-37(30(21)24)33(40)44-34(3,4)5)28(22(2)32(39)42-7)31-36-25-18-23(19-35)11-12-26(25)38(31)20-43-15-16-45(8,9)10;1-21-17-27(41-6)29(24-13-14-37(30(21)24)33(40)44-34(3,4)5)28(22(2)32(39)42-7)31-36-25-12-11-23(19-35)18-26(25)38(31)20-43-15-16-45(8,9)10/h2*11-14,17-18,22,28H,15-16,20H2,1-10H3.
What are the key properties of 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?
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 has a molecular weight of 1265.67 g/mol, XLogP of 14.43, 20 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158911053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).