2-[1-(5-ethoxy-7-methyl-1H-indol-4-yl)ethenyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile

C27H32N4O2Si — CID 90057009

IUPAC2-[1-(5-ethoxy-7-methyl-1H-indol-4-yl)ethenyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile
SMILESC=C(c1c(OCC)cc(C)c2[nH]ccc12)c1nc2ccc(C#N)cc2n1COCC[Si](C)(C)C
InChIInChI=1S/C27H32N4O2Si/c1-7-33-24-14-18(2)26-21(10-11-29-26)25(24)19(3)27-30-22-9-8-20(16-28)15-23(22)31(27)17-32-12-13-34(4,5)6/h8-11,14-15,29H,3,7,12-13,17H2,1-2,4-6H3
InChIKeySDLHOYLBHFDZQG-UHFFFAOYSA-N
MW472.67 g/mol
LogP6.47
Rot. Bonds9

About 2-[1-(5-ethoxy-7-methyl-1H-indol-4-yl)ethenyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile

2-[1-(5-ethoxy-7-methyl-1H-indol-4-yl)ethenyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile (PubChem CID 90057009) has the molecular formula C27H32N4O2Si and a molecular weight of 472.67 g/mol. Its IUPAC name is 2-[1-(5-ethoxy-7-methyl-1H-indol-4-yl)ethenyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-[1-(5-ethoxy-7-methyl-1H-indol-4-yl)ethenyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile
PubChem CID90057009
Molecular FormulaC27H32N4O2Si
Molecular Weight472.67 g/mol
Exact Mass472.23
IUPAC Name2-[1-(5-ethoxy-7-methyl-1H-indol-4-yl)ethenyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile
SMILESC=C(c1c(OCC)cc(C)c2[nH]ccc12)c1nc2ccc(C#N)cc2n1COCC[Si](C)(C)C
InChIInChI=1S/C27H32N4O2Si/c1-7-33-24-14-18(2)26-21(10-11-29-26)25(24)19(3)27-30-22-9-8-20(16-28)15-23(22)31(27)17-32-12-13-34(4,5)6/h8-11,14-15,29H,3,7,12-13,17H2,1-2,4-6H3
InChIKeySDLHOYLBHFDZQG-UHFFFAOYSA-N
XLogP6.47
TPSA75.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.67
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2-[dimethylamino-(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile
CID 90057383
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
2-[(5-ethyl-7-methyl-1H-indol-4-yl)-methoxy-(4-methylphenyl)sulfonylmethyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile
CID 90010617
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
2-[5,7-dimethyl-1-(4-methylphenyl)sulfonylindole-4-carbonyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile
CID 86701612
tert-butyl 4-[1-[6-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-1-hydroxyethyl]-5-methoxy-7-methylindole-1-carboxylate
CID 86701489
ethane;2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]indazole-6-carbonitrile
CID 176667298
4-[2-(4-cyanophenyl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]benzonitrile
CID 46895438
2-[amino-(2-methoxy-4,6-dimethylphenyl)methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile
CID 140748572
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-[[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]-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

Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-ethoxy-7-methyl-1H-indol-4-yl)ethenyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile?
The IUPAC name of 2-[1-(5-ethoxy-7-methyl-1H-indol-4-yl)ethenyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile (CID 90057009) is 2-[1-(5-ethoxy-7-methyl-1H-indol-4-yl)ethenyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile.
What is the SMILES notation for 2-[1-(5-ethoxy-7-methyl-1H-indol-4-yl)ethenyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile?
The canonical SMILES for 2-[1-(5-ethoxy-7-methyl-1H-indol-4-yl)ethenyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile is C=C(c1c(OCC)cc(C)c2[nH]ccc12)c1nc2ccc(C#N)cc2n1COCC[Si](C)(C)C.
What is the InChIKey of 2-[1-(5-ethoxy-7-methyl-1H-indol-4-yl)ethenyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile?
The InChIKey is SDLHOYLBHFDZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O2Si/c1-7-33-24-14-18(2)26-21(10-11-29-26)25(24)19(3)27-30-22-9-8-20(16-28)15-23(22)31(27)17-32-12-13-34(4,5)6/h8-11,14-15,29H,3,7,12-13,17H2,1-2,4-6H3.
What are the key properties of 2-[1-(5-ethoxy-7-methyl-1H-indol-4-yl)ethenyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile?
2-[1-(5-ethoxy-7-methyl-1H-indol-4-yl)ethenyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile has a molecular weight of 472.67 g/mol, XLogP of 6.47, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-ethoxy-7-methyl-1H-indol-4-yl)ethenyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile is sourced from PubChem (CID 90057009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).