2-[[7-ethenyl-5-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]methyl]-3H-benzimidazole-5-carbonitrile

C27H22N4O2S — CID 86701674

IUPAC2-[[7-ethenyl-5-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]methyl]-3H-benzimidazole-5-carbonitrile
SMILESC=Cc1cc(C)c(Cc2nc3ccc(C#N)cc3[nH]2)c2ccn(S(=O)(=O)c3ccc(C)cc3)c12
InChIInChI=1S/C27H22N4O2S/c1-4-20-13-18(3)23(15-26-29-24-10-7-19(16-28)14-25(24)30-26)22-11-12-31(27(20)22)34(32,33)21-8-5-17(2)6-9-21/h4-14H,1,15H2,2-3H3,(H,29,30)
InChIKeyBTENXTLBTPNWKC-UHFFFAOYSA-N
MW466.57 g/mol
LogP5.48
Rot. Bonds5

About 2-[[7-ethenyl-5-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]methyl]-3H-benzimidazole-5-carbonitrile

2-[[7-ethenyl-5-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]methyl]-3H-benzimidazole-5-carbonitrile (PubChem CID 86701674) has the molecular formula C27H22N4O2S and a molecular weight of 466.57 g/mol. Its IUPAC name is 2-[[7-ethenyl-5-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]methyl]-3H-benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-[[7-ethenyl-5-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]methyl]-3H-benzimidazole-5-carbonitrile
PubChem CID86701674
Molecular FormulaC27H22N4O2S
Molecular Weight466.57 g/mol
Exact Mass466.15
IUPAC Name2-[[7-ethenyl-5-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]methyl]-3H-benzimidazole-5-carbonitrile
SMILESC=Cc1cc(C)c(Cc2nc3ccc(C#N)cc3[nH]2)c2ccn(S(=O)(=O)c3ccc(C)cc3)c12
InChIInChI=1S/C27H22N4O2S/c1-4-20-13-18(3)23(15-26-29-24-10-7-19(16-28)14-25(24)30-26)22-11-12-31(27(20)22)34(32,33)21-8-5-17(2)6-9-21/h4-14H,1,15H2,2-3H3,(H,29,30)
InChIKeyBTENXTLBTPNWKC-UHFFFAOYSA-N
XLogP5.48
TPSA91.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.57
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[7-methyl-1-(4-methylphenyl)sulfonyl-5-(2-trimethylsilylethoxymethoxymethyl)indol-4-yl]methyl]-3H-benzimidazole-5-carbonitrile
CID 86701556
2-[(7-bromo-5-methyl-1H-indol-4-yl)methyl]-3H-benzimidazole-5-carbonitrile
CID 86701681
2-[[7-(hydroxymethyl)-5-methyl-1H-indol-4-yl]methyl]-3H-benzimidazole-5-carbonitrile
CID 86701685
2-ethyl-3H-benzimidazole-5-carbonitrile
CID 70184762
N-[(6-cyano-1H-benzimidazol-2-yl)methyl]acetamide
CID 124703638
2-(4-methylphenyl)-3H-benzimidazole-5-carbonitrile
CID 10489821
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-(6-cyano-1H-benzimidazol-2-yl)acetic acid
CID 22002129
2-[1-methoxy-1-[7-methyl-1-(4-methylphenyl)sulfonyl-5-methylsulfonylindol-4-yl]ethyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile
CID 86701461
2-heptyl-3H-benzimidazole-5-carbonitrile
CID 79004327
2-[[5-ethyl-7-methyl-3-(2,2,2-trifluoro-1-hydroxyethyl)-1H-indol-4-yl]methyl]-3H-benzimidazole-5-carbonitrile
CID 86701619

Frequently Asked Questions

What is the IUPAC name of 2-[[7-ethenyl-5-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]methyl]-3H-benzimidazole-5-carbonitrile?
The IUPAC name of 2-[[7-ethenyl-5-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]methyl]-3H-benzimidazole-5-carbonitrile (CID 86701674) is 2-[[7-ethenyl-5-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]methyl]-3H-benzimidazole-5-carbonitrile.
What is the SMILES notation for 2-[[7-ethenyl-5-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]methyl]-3H-benzimidazole-5-carbonitrile?
The canonical SMILES for 2-[[7-ethenyl-5-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]methyl]-3H-benzimidazole-5-carbonitrile is C=Cc1cc(C)c(Cc2nc3ccc(C#N)cc3[nH]2)c2ccn(S(=O)(=O)c3ccc(C)cc3)c12.
What is the InChIKey of 2-[[7-ethenyl-5-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]methyl]-3H-benzimidazole-5-carbonitrile?
The InChIKey is BTENXTLBTPNWKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O2S/c1-4-20-13-18(3)23(15-26-29-24-10-7-19(16-28)14-25(24)30-26)22-11-12-31(27(20)22)34(32,33)21-8-5-17(2)6-9-21/h4-14H,1,15H2,2-3H3,(H,29,30).
What are the key properties of 2-[[7-ethenyl-5-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]methyl]-3H-benzimidazole-5-carbonitrile?
2-[[7-ethenyl-5-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]methyl]-3H-benzimidazole-5-carbonitrile has a molecular weight of 466.57 g/mol, XLogP of 5.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-ethenyl-5-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]methyl]-3H-benzimidazole-5-carbonitrile is sourced from PubChem (CID 86701674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).