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

C28H24F3N5O2S2 — CID 86701474

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

2-[2,2,2-trifluoro-1-(methylamino)-1-[7-methyl-1-(4-methylphenyl)sulfonyl-5-methylsulfanylindol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile (PubChem CID 86701474) 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]-3H-benzimidazole-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[2,2,2-trifluoro-1-(methylamino)-1-[7-methyl-1-(4-methylphenyl)sulfonyl-5-methylsulfanylindol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile
• PubChem CID: 86701474
• Molecular Formula: C28H24F3N5O2S2
• Molecular Weight: 583.66 g/mol
• Exact Mass: 583.13
• IUPAC Name: 2-[2,2,2-trifluoro-1-(methylamino)-1-[7-methyl-1-(4-methylphenyl)sulfonyl-5-methylsulfanylindol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile
• SMILES: CNC(c1nc2ccc(C#N)cc2[nH]1)(c1c(SC)cc(C)c2c1ccn2S(=O)(=O)c1ccc(C)cc1)C(F)(F)F
• InChI: InChI=1S/C28H24F3N5O2S2/c1-16-5-8-19(9-6-16)40(37,38)36-12-11-20-24(23(39-4)13-17(2)25(20)36)27(33-3,28(29,30)31)26-34-21-10-7-18(15-32)14-22(21)35-26/h5-14,33H,1-4H3,(H,34,35)
• InChIKey: CDYRXMIMKGMGAM-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 103.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.66
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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]-3H-benzimidazole-5-carbonitrile?

The IUPAC name of 2-[2,2,2-trifluoro-1-(methylamino)-1-[7-methyl-1-(4-methylphenyl)sulfonyl-5-methylsulfanylindol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile (CID 86701474) is 2-[2,2,2-trifluoro-1-(methylamino)-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-(methylamino)-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-(methylamino)-1-[7-methyl-1-(4-methylphenyl)sulfonyl-5-methylsulfanylindol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile is CNC(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-(methylamino)-1-[7-methyl-1-(4-methylphenyl)sulfonyl-5-methylsulfanylindol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile?

The InChIKey is CDYRXMIMKGMGAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N5O2S2/c1-16-5-8-19(9-6-16)40(37,38)36-12-11-20-24(23(39-4)13-17(2)25(20)36)27(33-3,28(29,30)31)26-34-21-10-7-18(15-32)14-22(21)35-26/h5-14,33H,1-4H3,(H,34,35).

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]-3H-benzimidazole-5-carbonitrile?

2-[2,2,2-trifluoro-1-(methylamino)-1-[7-methyl-1-(4-methylphenyl)sulfonyl-5-methylsulfanylindol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile has a molecular weight of 583.66 g/mol, XLogP of 5.99, 6 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-(methylamino)-1-[7-methyl-1-(4-methylphenyl)sulfonyl-5-methylsulfanylindol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile is sourced from PubChem (CID 86701474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).