2-[1-(6-cyano-1H-benzimidazol-2-yl)-1-(5-ethyl-7-methyl-1H-indol-4-yl)-2,2,2-trifluoroethoxy]acetic acid

C23H19F3N4O3 — CID 86701662

About 2-[1-(6-cyano-1H-benzimidazol-2-yl)-1-(5-ethyl-7-methyl-1H-indol-4-yl)-2,2,2-trifluoroethoxy]acetic acid

2-[1-(6-cyano-1H-benzimidazol-2-yl)-1-(5-ethyl-7-methyl-1H-indol-4-yl)-2,2,2-trifluoroethoxy]acetic acid (PubChem CID 86701662) has the molecular formula C23H19F3N4O3 and a molecular weight of 456.42 g/mol. Its IUPAC name is 2-[1-(6-cyano-1H-benzimidazol-2-yl)-1-(5-ethyl-7-methyl-1H-indol-4-yl)-2,2,2-trifluoroethoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[1-(6-cyano-1H-benzimidazol-2-yl)-1-(5-ethyl-7-methyl-1H-indol-4-yl)-2,2,2-trifluoroethoxy]acetic acid
• PubChem CID: 86701662
• Molecular Formula: C23H19F3N4O3
• Molecular Weight: 456.42 g/mol
• Exact Mass: 456.14
• IUPAC Name: 2-[1-(6-cyano-1H-benzimidazol-2-yl)-1-(5-ethyl-7-methyl-1H-indol-4-yl)-2,2,2-trifluoroethoxy]acetic acid
• SMILES: CCc1cc(C)c2[nH]ccc2c1C(OCC(=O)O)(c1nc2ccc(C#N)cc2[nH]1)C(F)(F)F
• InChI: InChI=1S/C23H19F3N4O3/c1-3-14-8-12(2)20-15(6-7-28-20)19(14)22(23(24,25)26,33-11-18(31)32)21-29-16-5-4-13(10-27)9-17(16)30-21/h4-9,28H,3,11H2,1-2H3,(H,29,30)(H,31,32)
• InChIKey: COTVHQARXWBRKH-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 114.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.42
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[1-(6-cyano-1H-benzimidazol-2-yl)-1-(5-ethyl-7-methyl-1H-indol-4-yl)-2,2,2-trifluoroethoxy]acetic acid?

The IUPAC name of 2-[1-(6-cyano-1H-benzimidazol-2-yl)-1-(5-ethyl-7-methyl-1H-indol-4-yl)-2,2,2-trifluoroethoxy]acetic acid (CID 86701662) is 2-[1-(6-cyano-1H-benzimidazol-2-yl)-1-(5-ethyl-7-methyl-1H-indol-4-yl)-2,2,2-trifluoroethoxy]acetic acid.

What is the SMILES notation for 2-[1-(6-cyano-1H-benzimidazol-2-yl)-1-(5-ethyl-7-methyl-1H-indol-4-yl)-2,2,2-trifluoroethoxy]acetic acid?

The canonical SMILES for 2-[1-(6-cyano-1H-benzimidazol-2-yl)-1-(5-ethyl-7-methyl-1H-indol-4-yl)-2,2,2-trifluoroethoxy]acetic acid is CCc1cc(C)c2[nH]ccc2c1C(OCC(=O)O)(c1nc2ccc(C#N)cc2[nH]1)C(F)(F)F.

What is the InChIKey of 2-[1-(6-cyano-1H-benzimidazol-2-yl)-1-(5-ethyl-7-methyl-1H-indol-4-yl)-2,2,2-trifluoroethoxy]acetic acid?

The InChIKey is COTVHQARXWBRKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O3/c1-3-14-8-12(2)20-15(6-7-28-20)19(14)22(23(24,25)26,33-11-18(31)32)21-29-16-5-4-13(10-27)9-17(16)30-21/h4-9,28H,3,11H2,1-2H3,(H,29,30)(H,31,32).

What are the key properties of 2-[1-(6-cyano-1H-benzimidazol-2-yl)-1-(5-ethyl-7-methyl-1H-indol-4-yl)-2,2,2-trifluoroethoxy]acetic acid?

2-[1-(6-cyano-1H-benzimidazol-2-yl)-1-(5-ethyl-7-methyl-1H-indol-4-yl)-2,2,2-trifluoroethoxy]acetic acid has a molecular weight of 456.42 g/mol, XLogP of 4.69, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(6-cyano-1H-benzimidazol-2-yl)-1-(5-ethyl-7-methyl-1H-indol-4-yl)-2,2,2-trifluoroethoxy]acetic acid is sourced from PubChem (CID 86701662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).