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

C34H39F3N4O4S2Si — CID 141457324

IUPAC2-[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
SMILESCOC(c1ccc(C)c2c1ccn2S(=O)(=O)C1(C)C=C(SC)C=CC1)(c1nc2ccc(C#N)cc2n1COCC[Si](C)(C)C)C(F)(F)F
InChIInChI=1S/C34H39F3N4O4S2Si/c1-23-10-12-27(26-14-16-41(30(23)26)47(42,43)32(2)15-8-9-25(20-32)46-4)33(44-3,34(35,36)37)31-39-28-13-11-24(21-38)19-29(28)40(31)22-45-17-18-48(5,6)7/h8-14,16,19-20H,15,17-18,22H2,1-7H3
InChIKeyWWZDWWVOBMTZSW-UHFFFAOYSA-N
MW716.92 g/mol
LogP8.08
Rot. Bonds11

About 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

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 (PubChem CID 141457324) has the molecular formula C34H39F3N4O4S2Si and a molecular weight of 716.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID141457324
Molecular FormulaC34H39F3N4O4S2Si
Molecular Weight716.92 g/mol
Exact Mass716.21
IUPAC Name2-[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
SMILESCOC(c1ccc(C)c2c1ccn2S(=O)(=O)C1(C)C=C(SC)C=CC1)(c1nc2ccc(C#N)cc2n1COCC[Si](C)(C)C)C(F)(F)F
InChIInChI=1S/C34H39F3N4O4S2Si/c1-23-10-12-27(26-14-16-41(30(23)26)47(42,43)32(2)15-8-9-25(20-32)46-4)33(44-3,34(35,36)37)31-39-28-13-11-24(21-38)19-29(28)40(31)22-45-17-18-48(5,6)7/h8-14,16,19-20H,15,17-18,22H2,1-7H3
InChIKeyWWZDWWVOBMTZSW-UHFFFAOYSA-N
XLogP8.08
TPSA99.14 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.92
LogP ≤ 58.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-[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
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
2-[[1-(1,3-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-7-ethenylindol-4-yl]methyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile
CID 141457430
2-[1-(1,3-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-7-methylindole-4-carbonyl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile
CID 141457360
2-[1-methoxy-1-[7-methyl-1-(4-methylphenyl)sulfonyl-5-methylsulfonylindol-4-yl]ethyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile
CID 86701461
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
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-[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
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-[(5-ethyl-7-methyl-1H-indol-4-yl)-methoxy-(4-methylphenyl)sulfonylmethyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile
CID 90010617

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(c1ccc(C)c2c1ccn2S(=O)(=O)C1(C)C=C(SC)C=CC1)(c1nc2ccc(C#N)cc2n1COCC[Si](C)(C)C)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is WWZDWWVOBMTZSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39F3N4O4S2Si/c1-23-10-12-27(26-14-16-41(30(23)26)47(42,43)32(2)15-8-9-25(20-32)46-4)33(44-3,34(35,36)37)31-39-28-13-11-24(21-38)19-29(28)40(31)22-45-17-18-48(5,6)7/h8-14,16,19-20H,15,17-18,22H2,1-7H3.
What are the key properties of 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?
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 has a molecular weight of 716.92 g/mol, XLogP of 8.08, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 141457324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).