2-[2,2,2-trifluoro-1-methoxy-1-[7-methyl-1-(4-methylphenyl)sulfonyl-5-methylsulfanylindol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile

C28H23F3N4O3S2 — CID 86701470

IUPAC2-[2,2,2-trifluoro-1-methoxy-1-[7-methyl-1-(4-methylphenyl)sulfonyl-5-methylsulfanylindol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile
SMILESCOC(c1nc2ccc(C#N)cc2[nH]1)(c1c(SC)cc(C)c2c1ccn2S(=O)(=O)c1ccc(C)cc1)C(F)(F)F
InChIInChI=1S/C28H23F3N4O3S2/c1-16-5-8-19(9-6-16)40(36,37)35-12-11-20-24(23(39-4)13-17(2)25(20)35)27(38-3,28(29,30)31)26-33-21-10-7-18(15-32)14-22(21)34-26/h5-14H,1-4H3,(H,33,34)
InChIKeyFPECQHOLRWBWJB-UHFFFAOYSA-N
MW584.65 g/mol
LogP6.42
Rot. Bonds6

About 2-[2,2,2-trifluoro-1-methoxy-1-[7-methyl-1-(4-methylphenyl)sulfonyl-5-methylsulfanylindol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile

2-[2,2,2-trifluoro-1-methoxy-1-[7-methyl-1-(4-methylphenyl)sulfonyl-5-methylsulfanylindol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile (PubChem CID 86701470) has the molecular formula C28H23F3N4O3S2 and a molecular weight of 584.65 g/mol. Its IUPAC name is 2-[2,2,2-trifluoro-1-methoxy-1-[7-methyl-1-(4-methylphenyl)sulfonyl-5-methylsulfanylindol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-[2,2,2-trifluoro-1-methoxy-1-[7-methyl-1-(4-methylphenyl)sulfonyl-5-methylsulfanylindol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile
PubChem CID86701470
Molecular FormulaC28H23F3N4O3S2
Molecular Weight584.65 g/mol
Exact Mass584.12
IUPAC Name2-[2,2,2-trifluoro-1-methoxy-1-[7-methyl-1-(4-methylphenyl)sulfonyl-5-methylsulfanylindol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile
SMILESCOC(c1nc2ccc(C#N)cc2[nH]1)(c1c(SC)cc(C)c2c1ccn2S(=O)(=O)c1ccc(C)cc1)C(F)(F)F
InChIInChI=1S/C28H23F3N4O3S2/c1-16-5-8-19(9-6-16)40(36,37)35-12-11-20-24(23(39-4)13-17(2)25(20)35)27(38-3,28(29,30)31)26-33-21-10-7-18(15-32)14-22(21)34-26/h5-14H,1-4H3,(H,33,34)
InChIKeyFPECQHOLRWBWJB-UHFFFAOYSA-N
XLogP6.42
TPSA100.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.65
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2,2,2-trifluoro-1-methoxy-1-[7-methyl-1-(4-methylphenyl)sulfonyl-5-methylsulfanylindol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile?
The IUPAC name of 2-[2,2,2-trifluoro-1-methoxy-1-[7-methyl-1-(4-methylphenyl)sulfonyl-5-methylsulfanylindol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile (CID 86701470) is 2-[2,2,2-trifluoro-1-methoxy-1-[7-methyl-1-(4-methylphenyl)sulfonyl-5-methylsulfanylindol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile.
What is the SMILES notation for 2-[2,2,2-trifluoro-1-methoxy-1-[7-methyl-1-(4-methylphenyl)sulfonyl-5-methylsulfanylindol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile?
The canonical SMILES for 2-[2,2,2-trifluoro-1-methoxy-1-[7-methyl-1-(4-methylphenyl)sulfonyl-5-methylsulfanylindol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile is COC(c1nc2ccc(C#N)cc2[nH]1)(c1c(SC)cc(C)c2c1ccn2S(=O)(=O)c1ccc(C)cc1)C(F)(F)F.
What is the InChIKey of 2-[2,2,2-trifluoro-1-methoxy-1-[7-methyl-1-(4-methylphenyl)sulfonyl-5-methylsulfanylindol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile?
The InChIKey is FPECQHOLRWBWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N4O3S2/c1-16-5-8-19(9-6-16)40(36,37)35-12-11-20-24(23(39-4)13-17(2)25(20)35)27(38-3,28(29,30)31)26-33-21-10-7-18(15-32)14-22(21)34-26/h5-14H,1-4H3,(H,33,34).
What are the key properties of 2-[2,2,2-trifluoro-1-methoxy-1-[7-methyl-1-(4-methylphenyl)sulfonyl-5-methylsulfanylindol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile?
2-[2,2,2-trifluoro-1-methoxy-1-[7-methyl-1-(4-methylphenyl)sulfonyl-5-methylsulfanylindol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile has a molecular weight of 584.65 g/mol, XLogP of 6.42, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2,2-trifluoro-1-methoxy-1-[7-methyl-1-(4-methylphenyl)sulfonyl-5-methylsulfanylindol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile is sourced from PubChem (CID 86701470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).