2-[1-(2,2-dihydroxyethylamino)-2,2,2-trifluoro-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-3H-benzimidazole-5-carbonitrile

C₂₂H₂₀F₃N₅O₃ — CID 123549971

About 2-[1-(2,2-dihydroxyethylamino)-2,2,2-trifluoro-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-3H-benzimidazole-5-carbonitrile

2-[1-(2,2-dihydroxyethylamino)-2,2,2-trifluoro-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-3H-benzimidazole-5-carbonitrile (PubChem CID 123549971) has the molecular formula C₂₂H₂₀F₃N₅O₃ and a molecular weight of 459.43 g/mol. Its IUPAC name is 2-[1-(2,2-dihydroxyethylamino)-2,2,2-trifluoro-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-3H-benzimidazole-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[1-(2,2-dihydroxyethylamino)-2,2,2-trifluoro-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-3H-benzimidazole-5-carbonitrile
• PubChem CID: 123549971
• Molecular Formula: C₂₂H₂₀F₃N₅O₃
• Molecular Weight: 459.43 g/mol
• Exact Mass: 459.15
• IUPAC Name: 2-[1-(2,2-dihydroxyethylamino)-2,2,2-trifluoro-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-3H-benzimidazole-5-carbonitrile
• SMILES: COc1cc(C)c2[nH]ccc2c1C(NCC(O)O)(c1nc2ccc(C#N)cc2[nH]1)C(F)(F)F
• InChI: InChI=1S/C22H20F3N5O3/c1-11-7-16(33-2)18(13-5-6-27-19(11)13)21(22(23,24)25,28-10-17(31)32)20-29-14-4-3-12(9-26)8-15(14)30-20/h3-8,17,27-28,31-32H,10H2,1-2H3,(H,29,30)
• InChIKey: LJMPZRSZEXCHST-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 129.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.43
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[1-(2,2-dihydroxyethylamino)-2,2,2-trifluoro-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-3H-benzimidazole-5-carbonitrile (CID 123549971) is 2-[1-(2,2-dihydroxyethylamino)-2,2,2-trifluoro-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-3H-benzimidazole-5-carbonitrile.

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

The canonical SMILES for 2-[1-(2,2-dihydroxyethylamino)-2,2,2-trifluoro-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-3H-benzimidazole-5-carbonitrile is COc1cc(C)c2[nH]ccc2c1C(NCC(O)O)(c1nc2ccc(C#N)cc2[nH]1)C(F)(F)F.

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

The InChIKey is LJMPZRSZEXCHST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O3/c1-11-7-16(33-2)18(13-5-6-27-19(11)13)21(22(23,24)25,28-10-17(31)32)20-29-14-4-3-12(9-26)8-15(14)30-20/h3-8,17,27-28,31-32H,10H2,1-2H3,(H,29,30).

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

2-[1-(2,2-dihydroxyethylamino)-2,2,2-trifluoro-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-3H-benzimidazole-5-carbonitrile has a molecular weight of 459.43 g/mol, XLogP of 2.94, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(2,2-dihydroxyethylamino)-2,2,2-trifluoro-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-3H-benzimidazole-5-carbonitrile is sourced from PubChem (CID 123549971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 123549971 — identifiers, structure, computed properties (public domain)

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