3-[[2-[5-[[4-ethyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid;hydrochloride

C23H26ClF3N2O4 — CID 23650997

About 3-[[2-[5-[[4-ethyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid;hydrochloride

3-[[2-[5-[[4-ethyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid;hydrochloride (PubChem CID 23650997) has the molecular formula C23H26ClF3N2O4 and a molecular weight of 486.92 g/mol. Its IUPAC name is 3-[[2-[5-[[4-ethyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid;hydrochloride.

Molecular Properties

• Compound Name: 3-[[2-[5-[[4-ethyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid;hydrochloride
• PubChem CID: 23650997
• Molecular Formula: C23H26ClF3N2O4
• Molecular Weight: 486.92 g/mol
• Exact Mass: 486.15
• IUPAC Name: 3-[[2-[5-[[4-ethyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid;hydrochloride
• SMILES: CCc1ccc(COc2ccc3c(c2)CCN3C(=O)CNCCC(=O)O)cc1C(F)(F)F.Cl
• InChI: InChI=1S/C23H25F3N2O4.ClH/c1-2-16-4-3-15(11-19(16)23(24,25)26)14-32-18-5-6-20-17(12-18)8-10-28(20)21(29)13-27-9-7-22(30)31;/h3-6,11-12,27H,2,7-10,13-14H2,1H3,(H,30,31);1H
• InChIKey: WACYZHIWZOWMPG-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.92
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[5-[[4-ethyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid;hydrochloride?

The IUPAC name of 3-[[2-[5-[[4-ethyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid;hydrochloride (CID 23650997) is 3-[[2-[5-[[4-ethyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid;hydrochloride.

What is the SMILES notation for 3-[[2-[5-[[4-ethyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid;hydrochloride?

The canonical SMILES for 3-[[2-[5-[[4-ethyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid;hydrochloride is CCc1ccc(COc2ccc3c(c2)CCN3C(=O)CNCCC(=O)O)cc1C(F)(F)F.Cl.

What is the InChIKey of 3-[[2-[5-[[4-ethyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid;hydrochloride?

The InChIKey is WACYZHIWZOWMPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N2O4.ClH/c1-2-16-4-3-15(11-19(16)23(24,25)26)14-32-18-5-6-20-17(12-18)8-10-28(20)21(29)13-27-9-7-22(30)31;/h3-6,11-12,27H,2,7-10,13-14H2,1H3,(H,30,31);1H.

What are the key properties of 3-[[2-[5-[[4-ethyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid;hydrochloride?

3-[[2-[5-[[4-ethyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid;hydrochloride has a molecular weight of 486.92 g/mol, XLogP of 4.22, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[5-[[4-ethyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid;hydrochloride is sourced from PubChem (CID 23650997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).