ethyl 4-[7-(dimethylcarbamoyl)-5-[2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindol-1-yl]butanoate

C30H40F3N3O5 — CID 139672097

About ethyl 4-[7-(dimethylcarbamoyl)-5-[2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindol-1-yl]butanoate

ethyl 4-[7-(dimethylcarbamoyl)-5-[2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindol-1-yl]butanoate (PubChem CID 139672097) has the molecular formula C30H40F3N3O5 and a molecular weight of 579.66 g/mol. Its IUPAC name is ethyl 4-[7-(dimethylcarbamoyl)-5-[2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindol-1-yl]butanoate.

Molecular Properties

• Compound Name: ethyl 4-[7-(dimethylcarbamoyl)-5-[2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindol-1-yl]butanoate
• PubChem CID: 139672097
• Molecular Formula: C30H40F3N3O5
• Molecular Weight: 579.66 g/mol
• Exact Mass: 579.29
• IUPAC Name: ethyl 4-[7-(dimethylcarbamoyl)-5-[2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindol-1-yl]butanoate
• SMILES: CCOC(=O)CCCN1CCc2cc(CC(C)NCCOc3ccccc3OCC(F)(F)F)cc(C(=O)N(C)C)c21
• InChI: InChI=1S/C30H40F3N3O5/c1-5-39-27(37)11-8-14-36-15-12-23-18-22(19-24(28(23)36)29(38)35(3)4)17-21(2)34-13-16-40-25-9-6-7-10-26(25)41-20-30(31,32)33/h6-7,9-10,18-19,21,34H,5,8,11-17,20H2,1-4H3
• InChIKey: FCWLUPUUIXLTCN-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 80.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.66
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[7-(dimethylcarbamoyl)-5-[2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindol-1-yl]butanoate?

The IUPAC name of ethyl 4-[7-(dimethylcarbamoyl)-5-[2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindol-1-yl]butanoate (CID 139672097) is ethyl 4-[7-(dimethylcarbamoyl)-5-[2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindol-1-yl]butanoate.

What is the SMILES notation for ethyl 4-[7-(dimethylcarbamoyl)-5-[2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindol-1-yl]butanoate?

The canonical SMILES for ethyl 4-[7-(dimethylcarbamoyl)-5-[2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindol-1-yl]butanoate is CCOC(=O)CCCN1CCc2cc(CC(C)NCCOc3ccccc3OCC(F)(F)F)cc(C(=O)N(C)C)c21.

What is the InChIKey of ethyl 4-[7-(dimethylcarbamoyl)-5-[2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindol-1-yl]butanoate?

The InChIKey is FCWLUPUUIXLTCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40F3N3O5/c1-5-39-27(37)11-8-14-36-15-12-23-18-22(19-24(28(23)36)29(38)35(3)4)17-21(2)34-13-16-40-25-9-6-7-10-26(25)41-20-30(31,32)33/h6-7,9-10,18-19,21,34H,5,8,11-17,20H2,1-4H3.

What are the key properties of ethyl 4-[7-(dimethylcarbamoyl)-5-[2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindol-1-yl]butanoate?

ethyl 4-[7-(dimethylcarbamoyl)-5-[2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindol-1-yl]butanoate has a molecular weight of 579.66 g/mol, XLogP of 4.63, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[7-(dimethylcarbamoyl)-5-[2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindol-1-yl]butanoate is sourced from PubChem (CID 139672097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).