methyl 3-[7-carbamoyl-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindol-1-yl]propanoate

C26H32F3N3O5 — CID 56645783

About methyl 3-[7-carbamoyl-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindol-1-yl]propanoate

methyl 3-[7-carbamoyl-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindol-1-yl]propanoate (PubChem CID 56645783) has the molecular formula C26H32F3N3O5 and a molecular weight of 523.55 g/mol. Its IUPAC name is methyl 3-[7-carbamoyl-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindol-1-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[7-carbamoyl-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindol-1-yl]propanoate
• PubChem CID: 56645783
• Molecular Formula: C26H32F3N3O5
• Molecular Weight: 523.55 g/mol
• Exact Mass: 523.23
• IUPAC Name: methyl 3-[7-carbamoyl-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindol-1-yl]propanoate
• SMILES: COC(=O)CCN1CCc2cc(C[C@@H](C)NCCOc3ccccc3OCC(F)(F)F)cc(C(N)=O)c21
• InChI: InChI=1S/C26H32F3N3O5/c1-17(31-9-12-36-21-5-3-4-6-22(21)37-16-26(27,28)29)13-18-14-19-7-10-32(11-8-23(33)35-2)24(19)20(15-18)25(30)34/h3-6,14-15,17,31H,7-13,16H2,1-2H3,(H2,30,34)/t17-/m1/s1
• InChIKey: XPRWXJYNJPLPCV-QGZVFWFLSA-N
• XLogP: 3.25
• TPSA: 103.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.55
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	2
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 methyl 3-[7-carbamoyl-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindol-1-yl]propanoate?

The IUPAC name of methyl 3-[7-carbamoyl-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindol-1-yl]propanoate (CID 56645783) is methyl 3-[7-carbamoyl-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindol-1-yl]propanoate.

What is the SMILES notation for methyl 3-[7-carbamoyl-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindol-1-yl]propanoate?

The canonical SMILES for methyl 3-[7-carbamoyl-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindol-1-yl]propanoate is COC(=O)CCN1CCc2cc(C[C@@H](C)NCCOc3ccccc3OCC(F)(F)F)cc(C(N)=O)c21.

What is the InChIKey of methyl 3-[7-carbamoyl-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindol-1-yl]propanoate?

The InChIKey is XPRWXJYNJPLPCV-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H32F3N3O5/c1-17(31-9-12-36-21-5-3-4-6-22(21)37-16-26(27,28)29)13-18-14-19-7-10-32(11-8-23(33)35-2)24(19)20(15-18)25(30)34/h3-6,14-15,17,31H,7-13,16H2,1-2H3,(H2,30,34)/t17-/m1/s1.

What are the key properties of methyl 3-[7-carbamoyl-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindol-1-yl]propanoate?

methyl 3-[7-carbamoyl-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindol-1-yl]propanoate has a molecular weight of 523.55 g/mol, XLogP of 3.25, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[7-carbamoyl-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindol-1-yl]propanoate is sourced from PubChem (CID 56645783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).