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

C29H26F3N5O2S — CID 86701656

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

2-[1-[5-ethyl-7-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]-2,2,2-trifluoro-1-(methylamino)ethyl]-3H-benzimidazole-5-carbonitrile (PubChem CID 86701656) has the molecular formula C29H26F3N5O2S and a molecular weight of 565.62 g/mol. Its IUPAC name is 2-[1-[5-ethyl-7-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]-2,2,2-trifluoro-1-(methylamino)ethyl]-3H-benzimidazole-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[1-[5-ethyl-7-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]-2,2,2-trifluoro-1-(methylamino)ethyl]-3H-benzimidazole-5-carbonitrile
• PubChem CID: 86701656
• Molecular Formula: C29H26F3N5O2S
• Molecular Weight: 565.62 g/mol
• Exact Mass: 565.18
• IUPAC Name: 2-[1-[5-ethyl-7-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]-2,2,2-trifluoro-1-(methylamino)ethyl]-3H-benzimidazole-5-carbonitrile
• SMILES: CCc1cc(C)c2c(ccn2S(=O)(=O)c2ccc(C)cc2)c1C(NC)(c1nc2ccc(C#N)cc2[nH]1)C(F)(F)F
• InChI: InChI=1S/C29H26F3N5O2S/c1-5-20-14-18(3)26-22(12-13-37(26)40(38,39)21-9-6-17(2)7-10-21)25(20)28(34-4,29(30,31)32)27-35-23-11-8-19(16-33)15-24(23)36-27/h6-15,34H,5H2,1-4H3,(H,35,36)
• InChIKey: QIVQWBIPIXYLSK-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 103.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.62
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-ethyl-7-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]-2,2,2-trifluoro-1-(methylamino)ethyl]-3H-benzimidazole-5-carbonitrile?

The IUPAC name of 2-[1-[5-ethyl-7-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]-2,2,2-trifluoro-1-(methylamino)ethyl]-3H-benzimidazole-5-carbonitrile (CID 86701656) is 2-[1-[5-ethyl-7-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]-2,2,2-trifluoro-1-(methylamino)ethyl]-3H-benzimidazole-5-carbonitrile.

What is the SMILES notation for 2-[1-[5-ethyl-7-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]-2,2,2-trifluoro-1-(methylamino)ethyl]-3H-benzimidazole-5-carbonitrile?

The canonical SMILES for 2-[1-[5-ethyl-7-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]-2,2,2-trifluoro-1-(methylamino)ethyl]-3H-benzimidazole-5-carbonitrile is CCc1cc(C)c2c(ccn2S(=O)(=O)c2ccc(C)cc2)c1C(NC)(c1nc2ccc(C#N)cc2[nH]1)C(F)(F)F.

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

The InChIKey is QIVQWBIPIXYLSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N5O2S/c1-5-20-14-18(3)26-22(12-13-37(26)40(38,39)21-9-6-17(2)7-10-21)25(20)28(34-4,29(30,31)32)27-35-23-11-8-19(16-33)15-24(23)36-27/h6-15,34H,5H2,1-4H3,(H,35,36).

What are the key properties of 2-[1-[5-ethyl-7-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]-2,2,2-trifluoro-1-(methylamino)ethyl]-3H-benzimidazole-5-carbonitrile?

2-[1-[5-ethyl-7-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]-2,2,2-trifluoro-1-(methylamino)ethyl]-3H-benzimidazole-5-carbonitrile has a molecular weight of 565.62 g/mol, XLogP of 5.83, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[5-ethyl-7-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]-2,2,2-trifluoro-1-(methylamino)ethyl]-3H-benzimidazole-5-carbonitrile is sourced from PubChem (CID 86701656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).