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

C27H21F3N4O5S2 — CID 86701469

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

2-[2,2,2-trifluoro-1-hydroxy-1-[7-methyl-1-(4-methylphenyl)sulfonyl-5-methylsulfonylindol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile (PubChem CID 86701469) has the molecular formula C27H21F3N4O5S2 and a molecular weight of 602.62 g/mol. Its IUPAC name is 2-[2,2,2-trifluoro-1-hydroxy-1-[7-methyl-1-(4-methylphenyl)sulfonyl-5-methylsulfonylindol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[2,2,2-trifluoro-1-hydroxy-1-[7-methyl-1-(4-methylphenyl)sulfonyl-5-methylsulfonylindol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile
• PubChem CID: 86701469
• Molecular Formula: C27H21F3N4O5S2
• Molecular Weight: 602.62 g/mol
• Exact Mass: 602.09
• IUPAC Name: 2-[2,2,2-trifluoro-1-hydroxy-1-[7-methyl-1-(4-methylphenyl)sulfonyl-5-methylsulfonylindol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile
• SMILES: Cc1ccc(S(=O)(=O)n2ccc3c(C(O)(c4nc5ccc(C#N)cc5[nH]4)C(F)(F)F)c(S(C)(=O)=O)cc(C)c32)cc1
• InChI: InChI=1S/C27H21F3N4O5S2/c1-15-4-7-18(8-5-15)41(38,39)34-11-10-19-23(22(40(3,36)37)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)
• InChIKey: QEDAOECERWINFL-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 145.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.62
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[2,2,2-trifluoro-1-hydroxy-1-[7-methyl-1-(4-methylphenyl)sulfonyl-5-methylsulfonylindol-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-methylsulfonylindol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile (CID 86701469) is 2-[2,2,2-trifluoro-1-hydroxy-1-[7-methyl-1-(4-methylphenyl)sulfonyl-5-methylsulfonylindol-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-methylsulfonylindol-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-methylsulfonylindol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile is Cc1ccc(S(=O)(=O)n2ccc3c(C(O)(c4nc5ccc(C#N)cc5[nH]4)C(F)(F)F)c(S(C)(=O)=O)cc(C)c32)cc1.

What is the InChIKey of 2-[2,2,2-trifluoro-1-hydroxy-1-[7-methyl-1-(4-methylphenyl)sulfonyl-5-methylsulfonylindol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile?

The InChIKey is QEDAOECERWINFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N4O5S2/c1-15-4-7-18(8-5-15)41(38,39)34-11-10-19-23(22(40(3,36)37)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-methylsulfonylindol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile?

2-[2,2,2-trifluoro-1-hydroxy-1-[7-methyl-1-(4-methylphenyl)sulfonyl-5-methylsulfonylindol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile has a molecular weight of 602.62 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 8 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-methylsulfonylindol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile is sourced from PubChem (CID 86701469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).