2-[[1-(1,3-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-7-ethenylindol-4-yl]methyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile

C33H38N4O3SSi — CID 141457430

IUPAC2-[[1-(1,3-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-7-ethenylindol-4-yl]methyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile
SMILESC=Cc1ccc(Cc2nc3ccc(C#N)cc3n2COCC[Si](C)(C)C)c2ccn(S(=O)(=O)C3(C)C=C(C)C=CC3)c12
InChIInChI=1S/C33H38N4O3SSi/c1-7-26-11-12-27(28-14-16-37(32(26)28)41(38,39)33(3)15-8-9-24(2)21-33)20-31-35-29-13-10-25(22-34)19-30(29)36(31)23-40-17-18-42(4,5)6/h7-14,16,19,21H,1,15,17-18,20,23H2,2-6H3
InChIKeyGMSWJBDUYUAGHL-UHFFFAOYSA-N
MW598.85 g/mol
LogP7.25
Rot. Bonds10

About 2-[[1-(1,3-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-7-ethenylindol-4-yl]methyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile

2-[[1-(1,3-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-7-ethenylindol-4-yl]methyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile (PubChem CID 141457430) has the molecular formula C33H38N4O3SSi and a molecular weight of 598.85 g/mol. Its IUPAC name is 2-[[1-(1,3-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-7-ethenylindol-4-yl]methyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-[[1-(1,3-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-7-ethenylindol-4-yl]methyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile
PubChem CID141457430
Molecular FormulaC33H38N4O3SSi
Molecular Weight598.85 g/mol
Exact Mass598.24
IUPAC Name2-[[1-(1,3-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-7-ethenylindol-4-yl]methyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile
SMILESC=Cc1ccc(Cc2nc3ccc(C#N)cc3n2COCC[Si](C)(C)C)c2ccn(S(=O)(=O)C3(C)C=C(C)C=CC3)c12
InChIInChI=1S/C33H38N4O3SSi/c1-7-26-11-12-27(28-14-16-37(32(26)28)41(38,39)33(3)15-8-9-24(2)21-33)20-31-35-29-13-10-25(22-34)19-30(29)36(31)23-40-17-18-42(4,5)6/h7-14,16,19,21H,1,15,17-18,20,23H2,2-6H3
InChIKeyGMSWJBDUYUAGHL-UHFFFAOYSA-N
XLogP7.25
TPSA89.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.85
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[1-(1,3-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-7-methylindole-4-carbonyl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile
CID 141457360
2-[2,2,2-trifluoro-1-methoxy-1-[7-methyl-1-(1-methyl-3-methylsulfanylcyclohexa-2,4-dien-1-yl)sulfonylindol-4-yl]ethyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile
CID 141457324
tert-butyl N-[1-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-1-[1-(1,3-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-7-methylindol-4-yl]ethyl]carbamate
CID 141457400
N-[[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-[7-methyl-1-(1-methyl-3-methylsulfanylcyclohexa-2,4-dien-1-yl)sulfonylindol-4-yl]methyl]-2-methylpropane-2-sulfinamide
CID 141457403
2-[5,7-dimethyl-1-(4-methylphenyl)sulfonylindole-4-carbonyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile
CID 86701612
N-[[6-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-[5,7-dimethyl-1-(4-methylphenyl)sulfonylindol-4-yl]methyl]methanesulfonamide
CID 86701639
2-[1-methoxy-1-[7-methyl-1-(4-methylphenyl)sulfonyl-5-methylsulfonylindol-4-yl]ethyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile
CID 86701461
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-[[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
2-[(5-ethyl-7-methyl-1H-indol-4-yl)-methoxy-(4-methylphenyl)sulfonylmethyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile
CID 90010617
tert-butyl 4-[1-[6-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-1-hydroxyethyl]-5-methoxy-7-methylindole-1-carboxylate
CID 86701489
2-[1-amino-1-[1-(3-ethyl-1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-7-methylindol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile
CID 141457362

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(1,3-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-7-ethenylindol-4-yl]methyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile?
The IUPAC name of 2-[[1-(1,3-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-7-ethenylindol-4-yl]methyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile (CID 141457430) is 2-[[1-(1,3-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-7-ethenylindol-4-yl]methyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile.
What is the SMILES notation for 2-[[1-(1,3-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-7-ethenylindol-4-yl]methyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile?
The canonical SMILES for 2-[[1-(1,3-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-7-ethenylindol-4-yl]methyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile is C=Cc1ccc(Cc2nc3ccc(C#N)cc3n2COCC[Si](C)(C)C)c2ccn(S(=O)(=O)C3(C)C=C(C)C=CC3)c12.
What is the InChIKey of 2-[[1-(1,3-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-7-ethenylindol-4-yl]methyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile?
The InChIKey is GMSWJBDUYUAGHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N4O3SSi/c1-7-26-11-12-27(28-14-16-37(32(26)28)41(38,39)33(3)15-8-9-24(2)21-33)20-31-35-29-13-10-25(22-34)19-30(29)36(31)23-40-17-18-42(4,5)6/h7-14,16,19,21H,1,15,17-18,20,23H2,2-6H3.
What are the key properties of 2-[[1-(1,3-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-7-ethenylindol-4-yl]methyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile?
2-[[1-(1,3-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-7-ethenylindol-4-yl]methyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile has a molecular weight of 598.85 g/mol, XLogP of 7.25, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(1,3-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-7-ethenylindol-4-yl]methyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile is sourced from PubChem (CID 141457430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).