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

C25H30F3N3O3 — CID 152746372

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

1-(3-hydroxypropyl)-5-[3-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindole-7-carbonitrile (PubChem CID 152746372) has the molecular formula C25H30F3N3O3 and a molecular weight of 477.53 g/mol. Its IUPAC name is 1-(3-hydroxypropyl)-5-[3-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindole-7-carbonitrile.

Molecular Properties

• Compound Name: 1-(3-hydroxypropyl)-5-[3-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindole-7-carbonitrile
• PubChem CID: 152746372
• Molecular Formula: C25H30F3N3O3
• Molecular Weight: 477.53 g/mol
• Exact Mass: 477.22
• IUPAC Name: 1-(3-hydroxypropyl)-5-[3-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindole-7-carbonitrile
• SMILES: N#Cc1cc(CCCNCCOc2ccccc2OCC(F)(F)F)cc2c1N(CCCO)CC2
• InChI: InChI=1S/C25H30F3N3O3/c26-25(27,28)18-34-23-7-2-1-6-22(23)33-14-10-30-9-3-5-19-15-20-8-12-31(11-4-13-32)24(20)21(16-19)17-29/h1-2,6-7,15-16,30,32H,3-5,8-14,18H2
• InChIKey: BUOFYAZIFTUCMI-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 77.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.53
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-(3-hydroxypropyl)-5-[3-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindole-7-carbonitrile (CID 152746372) is 1-(3-hydroxypropyl)-5-[3-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindole-7-carbonitrile.

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

The canonical SMILES for 1-(3-hydroxypropyl)-5-[3-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindole-7-carbonitrile is N#Cc1cc(CCCNCCOc2ccccc2OCC(F)(F)F)cc2c1N(CCCO)CC2.

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

The InChIKey is BUOFYAZIFTUCMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N3O3/c26-25(27,28)18-34-23-7-2-1-6-22(23)33-14-10-30-9-3-5-19-15-20-8-12-31(11-4-13-32)24(20)21(16-19)17-29/h1-2,6-7,15-16,30,32H,3-5,8-14,18H2.

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

1-(3-hydroxypropyl)-5-[3-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindole-7-carbonitrile has a molecular weight of 477.53 g/mol, XLogP of 3.85, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-hydroxypropyl)-5-[3-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindole-7-carbonitrile is sourced from PubChem (CID 152746372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).