2-[2,2,2-trifluoro-1-(methylamino)-1-[7-methyl-1-(4-methylphenyl)sulfonyl-5-methylsulfanylindol-4-yl]ethyl]benzimidazole-1-carbonitrile

C28H24F3N5O2S2 — CID 90010710

IUPAC2-[2,2,2-trifluoro-1-(methylamino)-1-[7-methyl-1-(4-methylphenyl)sulfonyl-5-methylsulfanylindol-4-yl]ethyl]benzimidazole-1-carbonitrile
SMILESCNC(c1c(SC)cc(C)c2c1ccn2S(=O)(=O)c1ccc(C)cc1)(c1nc2ccccc2n1C#N)C(F)(F)F
InChIInChI=1S/C28H24F3N5O2S2/c1-17-9-11-19(12-10-17)40(37,38)36-14-13-20-24(23(39-4)15-18(2)25(20)36)27(33-3,28(29,30)31)26-34-21-7-5-6-8-22(21)35(26)16-32/h5-15,33H,1-4H3
InChIKeyLLDDSZKFLBXKNZ-UHFFFAOYSA-N
MW583.66 g/mol
LogP5.92
Rot. Bonds6

About 2-[2,2,2-trifluoro-1-(methylamino)-1-[7-methyl-1-(4-methylphenyl)sulfonyl-5-methylsulfanylindol-4-yl]ethyl]benzimidazole-1-carbonitrile

2-[2,2,2-trifluoro-1-(methylamino)-1-[7-methyl-1-(4-methylphenyl)sulfonyl-5-methylsulfanylindol-4-yl]ethyl]benzimidazole-1-carbonitrile (PubChem CID 90010710) has the molecular formula C28H24F3N5O2S2 and a molecular weight of 583.66 g/mol. Its IUPAC name is 2-[2,2,2-trifluoro-1-(methylamino)-1-[7-methyl-1-(4-methylphenyl)sulfonyl-5-methylsulfanylindol-4-yl]ethyl]benzimidazole-1-carbonitrile.

Molecular Properties

Compound Name2-[2,2,2-trifluoro-1-(methylamino)-1-[7-methyl-1-(4-methylphenyl)sulfonyl-5-methylsulfanylindol-4-yl]ethyl]benzimidazole-1-carbonitrile
PubChem CID90010710
Molecular FormulaC28H24F3N5O2S2
Molecular Weight583.66 g/mol
Exact Mass583.13
IUPAC Name2-[2,2,2-trifluoro-1-(methylamino)-1-[7-methyl-1-(4-methylphenyl)sulfonyl-5-methylsulfanylindol-4-yl]ethyl]benzimidazole-1-carbonitrile
SMILESCNC(c1c(SC)cc(C)c2c1ccn2S(=O)(=O)c1ccc(C)cc1)(c1nc2ccccc2n1C#N)C(F)(F)F
InChIInChI=1S/C28H24F3N5O2S2/c1-17-9-11-19(12-10-17)40(37,38)36-14-13-20-24(23(39-4)15-18(2)25(20)36)27(33-3,28(29,30)31)26-34-21-7-5-6-8-22(21)35(26)16-32/h5-15,33H,1-4H3
InChIKeyLLDDSZKFLBXKNZ-UHFFFAOYSA-N
XLogP5.92
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.66
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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-[1-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-1-[7-methyl-1-(4-methylphenyl)sulfonyl-5-methylsulfanylindol-4-yl]ethyl]-2-methylpropane-2-sulfinamide
CID 86701465
2-[1-methoxy-1-[7-methyl-1-(4-methylphenyl)sulfonyl-5-methylsulfonylindol-4-yl]ethyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile
CID 86701461
2-(4-methylphenyl)benzimidazole-1-carbonitrile
CID 57069753
2-(4-methylphenyl)-1-(4-methylphenyl)sulfonylimidazole
CID 110537991
2-[5,7-dimethyl-1-(4-methylphenyl)sulfonylindole-4-carbonyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile
CID 86701612
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-fluoro-1-(4-methylphenyl)sulfonylindole
CID 14921041
1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)indole
CID 101221610
N-[[6-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-[5,7-dimethyl-1-(4-methylphenyl)sulfonylindol-4-yl]methyl]methanesulfonamide
CID 86701639
5-fluoro-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 137352450
1-[6-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridin-5-yl]ethanone
CID 86689856

Frequently Asked Questions

What is the IUPAC name of 2-[2,2,2-trifluoro-1-(methylamino)-1-[7-methyl-1-(4-methylphenyl)sulfonyl-5-methylsulfanylindol-4-yl]ethyl]benzimidazole-1-carbonitrile?
The IUPAC name of 2-[2,2,2-trifluoro-1-(methylamino)-1-[7-methyl-1-(4-methylphenyl)sulfonyl-5-methylsulfanylindol-4-yl]ethyl]benzimidazole-1-carbonitrile (CID 90010710) is 2-[2,2,2-trifluoro-1-(methylamino)-1-[7-methyl-1-(4-methylphenyl)sulfonyl-5-methylsulfanylindol-4-yl]ethyl]benzimidazole-1-carbonitrile.
What is the SMILES notation for 2-[2,2,2-trifluoro-1-(methylamino)-1-[7-methyl-1-(4-methylphenyl)sulfonyl-5-methylsulfanylindol-4-yl]ethyl]benzimidazole-1-carbonitrile?
The canonical SMILES for 2-[2,2,2-trifluoro-1-(methylamino)-1-[7-methyl-1-(4-methylphenyl)sulfonyl-5-methylsulfanylindol-4-yl]ethyl]benzimidazole-1-carbonitrile is CNC(c1c(SC)cc(C)c2c1ccn2S(=O)(=O)c1ccc(C)cc1)(c1nc2ccccc2n1C#N)C(F)(F)F.
What is the InChIKey of 2-[2,2,2-trifluoro-1-(methylamino)-1-[7-methyl-1-(4-methylphenyl)sulfonyl-5-methylsulfanylindol-4-yl]ethyl]benzimidazole-1-carbonitrile?
The InChIKey is LLDDSZKFLBXKNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N5O2S2/c1-17-9-11-19(12-10-17)40(37,38)36-14-13-20-24(23(39-4)15-18(2)25(20)36)27(33-3,28(29,30)31)26-34-21-7-5-6-8-22(21)35(26)16-32/h5-15,33H,1-4H3.
What are the key properties of 2-[2,2,2-trifluoro-1-(methylamino)-1-[7-methyl-1-(4-methylphenyl)sulfonyl-5-methylsulfanylindol-4-yl]ethyl]benzimidazole-1-carbonitrile?
2-[2,2,2-trifluoro-1-(methylamino)-1-[7-methyl-1-(4-methylphenyl)sulfonyl-5-methylsulfanylindol-4-yl]ethyl]benzimidazole-1-carbonitrile has a molecular weight of 583.66 g/mol, XLogP of 5.92, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2,2-trifluoro-1-(methylamino)-1-[7-methyl-1-(4-methylphenyl)sulfonyl-5-methylsulfanylindol-4-yl]ethyl]benzimidazole-1-carbonitrile is sourced from PubChem (CID 90010710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).