1-acetyl-5-[2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindole-7-carbonitrile

C48H52F6N6O6 — CID 141228118

About 1-acetyl-5-[2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindole-7-carbonitrile

1-acetyl-5-[2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindole-7-carbonitrile (PubChem CID 141228118) has the molecular formula C48H52F6N6O6 and a molecular weight of 922.97 g/mol. Its IUPAC name is 1-acetyl-5-[2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindole-7-carbonitrile.

Molecular Properties

• Compound Name: 1-acetyl-5-[2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindole-7-carbonitrile
• PubChem CID: 141228118
• Molecular Formula: C48H52F6N6O6
• Molecular Weight: 922.97 g/mol
• Exact Mass: 922.39
• IUPAC Name: 1-acetyl-5-[2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindole-7-carbonitrile
• SMILES: CC(=O)N1CCc2cc(CC(C)NCCOc3ccccc3OCC(F)(F)F)cc(C#N)c21.CC(=O)N1CCc2cc(CC(C)NCCOc3ccccc3OCC(F)(F)F)cc(C#N)c21
• InChI: InChI=1S/2C24H26F3N3O3/c2*1-16(11-18-12-19-7-9-30(17(2)31)23(19)20(13-18)14-28)29-8-10-32-21-5-3-4-6-22(21)33-15-24(25,26)27/h2*3-6,12-13,16,29H,7-11,15H2,1-2H3
• InChIKey: LFAJVARSVZKKLQ-UHFFFAOYSA-N
• XLogP: 8.02
• TPSA: 149.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	922.97
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-5-[2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindole-7-carbonitrile?

The IUPAC name of 1-acetyl-5-[2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindole-7-carbonitrile (CID 141228118) is 1-acetyl-5-[2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindole-7-carbonitrile.

What is the SMILES notation for 1-acetyl-5-[2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindole-7-carbonitrile?

The canonical SMILES for 1-acetyl-5-[2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindole-7-carbonitrile is CC(=O)N1CCc2cc(CC(C)NCCOc3ccccc3OCC(F)(F)F)cc(C#N)c21.CC(=O)N1CCc2cc(CC(C)NCCOc3ccccc3OCC(F)(F)F)cc(C#N)c21.

What is the InChIKey of 1-acetyl-5-[2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindole-7-carbonitrile?

The InChIKey is LFAJVARSVZKKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H26F3N3O3/c2*1-16(11-18-12-19-7-9-30(17(2)31)23(19)20(13-18)14-28)29-8-10-32-21-5-3-4-6-22(21)33-15-24(25,26)27/h2*3-6,12-13,16,29H,7-11,15H2,1-2H3.

What are the key properties of 1-acetyl-5-[2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindole-7-carbonitrile?

1-acetyl-5-[2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindole-7-carbonitrile has a molecular weight of 922.97 g/mol, XLogP of 8.02, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-acetyl-5-[2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindole-7-carbonitrile is sourced from PubChem (CID 141228118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).