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

C27H21F3N4O3S2 — CID 86701466

IUPAC2-[2,2,2-trifluoro-1-hydroxy-1-[7-methyl-1-(4-methylphenyl)sulfonyl-5-methylsulfanylindol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile
SMILESCSc1cc(C)c2c(ccn2S(=O)(=O)c2ccc(C)cc2)c1C(O)(c1nc2ccc(C#N)cc2[nH]1)C(F)(F)F
InChIInChI=1S/C27H21F3N4O3S2/c1-15-4-7-18(8-5-15)39(36,37)34-11-10-19-23(22(38-3)12-16(2)24(19)34)26(35,27(28,29)30)25-32-20-9-6-17(14-31)13-21(20)33-25/h4-13,35H,1-3H3,(H,32,33)
InChIKeyPWXWBOHCUKAGIB-UHFFFAOYSA-N
MW570.62 g/mol
LogP5.76
Rot. Bonds5

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

2-[2,2,2-trifluoro-1-hydroxy-1-[7-methyl-1-(4-methylphenyl)sulfonyl-5-methylsulfanylindol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile (PubChem CID 86701466) has the molecular formula C27H21F3N4O3S2 and a molecular weight of 570.62 g/mol. Its IUPAC name is 2-[2,2,2-trifluoro-1-hydroxy-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-hydroxy-1-[7-methyl-1-(4-methylphenyl)sulfonyl-5-methylsulfanylindol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile
PubChem CID86701466
Molecular FormulaC27H21F3N4O3S2
Molecular Weight570.62 g/mol
Exact Mass570.10
IUPAC Name2-[2,2,2-trifluoro-1-hydroxy-1-[7-methyl-1-(4-methylphenyl)sulfonyl-5-methylsulfanylindol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile
SMILESCSc1cc(C)c2c(ccn2S(=O)(=O)c2ccc(C)cc2)c1C(O)(c1nc2ccc(C#N)cc2[nH]1)C(F)(F)F
InChIInChI=1S/C27H21F3N4O3S2/c1-15-4-7-18(8-5-15)39(36,37)34-11-10-19-23(22(38-3)12-16(2)24(19)34)26(35,27(28,29)30)25-32-20-9-6-17(14-31)13-21(20)33-25/h4-13,35H,1-3H3,(H,32,33)
InChIKeyPWXWBOHCUKAGIB-UHFFFAOYSA-N
XLogP5.76
TPSA111.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.62
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2,2,2-trifluoro-1-hydroxy-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-hydroxy-1-[7-methyl-1-(4-methylphenyl)sulfonyl-5-methylsulfanylindol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile (CID 86701466) is 2-[2,2,2-trifluoro-1-hydroxy-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-hydroxy-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-hydroxy-1-[7-methyl-1-(4-methylphenyl)sulfonyl-5-methylsulfanylindol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile is CSc1cc(C)c2c(ccn2S(=O)(=O)c2ccc(C)cc2)c1C(O)(c1nc2ccc(C#N)cc2[nH]1)C(F)(F)F.
What is the InChIKey of 2-[2,2,2-trifluoro-1-hydroxy-1-[7-methyl-1-(4-methylphenyl)sulfonyl-5-methylsulfanylindol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile?
The InChIKey is PWXWBOHCUKAGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N4O3S2/c1-15-4-7-18(8-5-15)39(36,37)34-11-10-19-23(22(38-3)12-16(2)24(19)34)26(35,27(28,29)30)25-32-20-9-6-17(14-31)13-21(20)33-25/h4-13,35H,1-3H3,(H,32,33).
What are the key properties of 2-[2,2,2-trifluoro-1-hydroxy-1-[7-methyl-1-(4-methylphenyl)sulfonyl-5-methylsulfanylindol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile?
2-[2,2,2-trifluoro-1-hydroxy-1-[7-methyl-1-(4-methylphenyl)sulfonyl-5-methylsulfanylindol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile has a molecular weight of 570.62 g/mol, XLogP of 5.76, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2,2-trifluoro-1-hydroxy-1-[7-methyl-1-(4-methylphenyl)sulfonyl-5-methylsulfanylindol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile is sourced from PubChem (CID 86701466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).