3,3-dimethyl-6-[4-(trifluoromethyl)imidazol-1-yl]-1H-indol-2-one;6-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethyl-1H-indol-2-one

C27H25F3N6O4 — CID 159822240

About 3,3-dimethyl-6-[4-(trifluoromethyl)imidazol-1-yl]-1H-indol-2-one;6-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethyl-1H-indol-2-one

3,3-dimethyl-6-[4-(trifluoromethyl)imidazol-1-yl]-1H-indol-2-one;6-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethyl-1H-indol-2-one (PubChem CID 159822240) has the molecular formula C27H25F3N6O4 and a molecular weight of 554.53 g/mol. Its IUPAC name is 3,3-dimethyl-6-[4-(trifluoromethyl)imidazol-1-yl]-1H-indol-2-one;6-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethyl-1H-indol-2-one.

Molecular Properties

• Compound Name: 3,3-dimethyl-6-[4-(trifluoromethyl)imidazol-1-yl]-1H-indol-2-one;6-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethyl-1H-indol-2-one
• PubChem CID: 159822240
• Molecular Formula: C27H25F3N6O4
• Molecular Weight: 554.53 g/mol
• Exact Mass: 554.19
• IUPAC Name: 3,3-dimethyl-6-[4-(trifluoromethyl)imidazol-1-yl]-1H-indol-2-one;6-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethyl-1H-indol-2-one
• SMILES: CC1(C)C(=O)Nc2cc(-c3nnc(CO)o3)ccc21.CC1(C)C(=O)Nc2cc(-n3cnc(C(F)(F)F)c3)ccc21
• InChI: InChI=1S/C14H12F3N3O.C13H13N3O3/c1-13(2)9-4-3-8(5-10(9)19-12(13)21)20-6-11(18-7-20)14(15,16)17;1-13(2)8-4-3-7(5-9(8)14-12(13)18)11-16-15-10(6-17)19-11/h3-7H,1-2H3,(H,19,21);3-5,17H,6H2,1-2H3,(H,14,18)
• InChIKey: NMJRGUBDXBPDQF-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 135.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.53
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-6-[4-(trifluoromethyl)imidazol-1-yl]-1H-indol-2-one;6-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethyl-1H-indol-2-one?

The IUPAC name of 3,3-dimethyl-6-[4-(trifluoromethyl)imidazol-1-yl]-1H-indol-2-one;6-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethyl-1H-indol-2-one (CID 159822240) is 3,3-dimethyl-6-[4-(trifluoromethyl)imidazol-1-yl]-1H-indol-2-one;6-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethyl-1H-indol-2-one.

What is the SMILES notation for 3,3-dimethyl-6-[4-(trifluoromethyl)imidazol-1-yl]-1H-indol-2-one;6-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethyl-1H-indol-2-one?

The canonical SMILES for 3,3-dimethyl-6-[4-(trifluoromethyl)imidazol-1-yl]-1H-indol-2-one;6-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethyl-1H-indol-2-one is CC1(C)C(=O)Nc2cc(-c3nnc(CO)o3)ccc21.CC1(C)C(=O)Nc2cc(-n3cnc(C(F)(F)F)c3)ccc21.

What is the InChIKey of 3,3-dimethyl-6-[4-(trifluoromethyl)imidazol-1-yl]-1H-indol-2-one;6-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethyl-1H-indol-2-one?

The InChIKey is NMJRGUBDXBPDQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3O.C13H13N3O3/c1-13(2)9-4-3-8(5-10(9)19-12(13)21)20-6-11(18-7-20)14(15,16)17;1-13(2)8-4-3-7(5-9(8)14-12(13)18)11-16-15-10(6-17)19-11/h3-7H,1-2H3,(H,19,21);3-5,17H,6H2,1-2H3,(H,14,18).

What are the key properties of 3,3-dimethyl-6-[4-(trifluoromethyl)imidazol-1-yl]-1H-indol-2-one;6-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethyl-1H-indol-2-one?

3,3-dimethyl-6-[4-(trifluoromethyl)imidazol-1-yl]-1H-indol-2-one;6-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethyl-1H-indol-2-one has a molecular weight of 554.53 g/mol, XLogP of 4.58, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-dimethyl-6-[4-(trifluoromethyl)imidazol-1-yl]-1H-indol-2-one;6-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethyl-1H-indol-2-one is sourced from PubChem (CID 159822240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).