1-(3-hydroxypropyl)-1-oxido-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindol-1-ium-7-carboxamide

C25H32F3N3O5 — CID 169446394

About 1-(3-hydroxypropyl)-1-oxido-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindol-1-ium-7-carboxamide

1-(3-hydroxypropyl)-1-oxido-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindol-1-ium-7-carboxamide (PubChem CID 169446394) has the molecular formula C25H32F3N3O5 and a molecular weight of 511.54 g/mol. Its IUPAC name is 1-(3-hydroxypropyl)-1-oxido-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindol-1-ium-7-carboxamide.

Molecular Properties

• Compound Name: 1-(3-hydroxypropyl)-1-oxido-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindol-1-ium-7-carboxamide
• PubChem CID: 169446394
• Molecular Formula: C25H32F3N3O5
• Molecular Weight: 511.54 g/mol
• Exact Mass: 511.23
• IUPAC Name: 1-(3-hydroxypropyl)-1-oxido-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindol-1-ium-7-carboxamide
• SMILES: C[C@H](Cc1cc2c(c(C(N)=O)c1)[N+]([O-])(CCCO)CC2)NCCOc1ccccc1OCC(F)(F)F
• InChI: InChI=1S/C25H32F3N3O5/c1-17(30-8-12-35-21-5-2-3-6-22(21)36-16-25(26,27)28)13-18-14-19-7-10-31(34,9-4-11-32)23(19)20(15-18)24(29)33/h2-3,5-6,14-15,17,30,32H,4,7-13,16H2,1H3,(H2,29,33)/t17-,31?/m1/s1
• InChIKey: IZGKNEVGNJFXEF-WYXXSATOSA-N
• XLogP: 3.07
• TPSA: 116.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.54
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypropyl)-1-oxido-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindol-1-ium-7-carboxamide?

The IUPAC name of 1-(3-hydroxypropyl)-1-oxido-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindol-1-ium-7-carboxamide (CID 169446394) is 1-(3-hydroxypropyl)-1-oxido-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindol-1-ium-7-carboxamide.

What is the SMILES notation for 1-(3-hydroxypropyl)-1-oxido-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindol-1-ium-7-carboxamide?

The canonical SMILES for 1-(3-hydroxypropyl)-1-oxido-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindol-1-ium-7-carboxamide is C[C@H](Cc1cc2c(c(C(N)=O)c1)[N+]([O-])(CCCO)CC2)NCCOc1ccccc1OCC(F)(F)F.

What is the InChIKey of 1-(3-hydroxypropyl)-1-oxido-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindol-1-ium-7-carboxamide?

The InChIKey is IZGKNEVGNJFXEF-WYXXSATOSA-N. The full InChI is InChI=1S/C25H32F3N3O5/c1-17(30-8-12-35-21-5-2-3-6-22(21)36-16-25(26,27)28)13-18-14-19-7-10-31(34,9-4-11-32)23(19)20(15-18)24(29)33/h2-3,5-6,14-15,17,30,32H,4,7-13,16H2,1H3,(H2,29,33)/t17-,31?/m1/s1.

What are the key properties of 1-(3-hydroxypropyl)-1-oxido-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindol-1-ium-7-carboxamide?

1-(3-hydroxypropyl)-1-oxido-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindol-1-ium-7-carboxamide has a molecular weight of 511.54 g/mol, XLogP of 3.07, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-hydroxypropyl)-1-oxido-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindol-1-ium-7-carboxamide is sourced from PubChem (CID 169446394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).