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

C23H25F3N2O4 — CID 23650998

IUPAC3-[[2-[5-[[4-ethyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid
SMILESCCc1ccc(COc2ccc3c(c2)CCN3C(=O)CNCCC(=O)O)cc1C(F)(F)F
InChIInChI=1S/C23H25F3N2O4/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)
InChIKeyKGWIACQPDCNJQO-UHFFFAOYSA-N
MW450.46 g/mol
LogP3.80
Rot. Bonds9

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

3-[[2-[5-[[4-ethyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid (PubChem CID 23650998) has the molecular formula C23H25F3N2O4 and a molecular weight of 450.46 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.

Molecular Properties

Compound Name3-[[2-[5-[[4-ethyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid
PubChem CID23650998
Molecular FormulaC23H25F3N2O4
Molecular Weight450.46 g/mol
Exact Mass450.18
IUPAC Name3-[[2-[5-[[4-ethyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid
SMILESCCc1ccc(COc2ccc3c(c2)CCN3C(=O)CNCCC(=O)O)cc1C(F)(F)F
InChIInChI=1S/C23H25F3N2O4/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)
InChIKeyKGWIACQPDCNJQO-UHFFFAOYSA-N
XLogP3.80
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.46
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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?
The IUPAC name of 3-[[2-[5-[[4-ethyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid (CID 23650998) is 3-[[2-[5-[[4-ethyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid.
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?
The canonical SMILES for 3-[[2-[5-[[4-ethyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid is CCc1ccc(COc2ccc3c(c2)CCN3C(=O)CNCCC(=O)O)cc1C(F)(F)F.
What is the InChIKey of 3-[[2-[5-[[4-ethyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid?
The InChIKey is KGWIACQPDCNJQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N2O4/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).
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?
3-[[2-[5-[[4-ethyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid has a molecular weight of 450.46 g/mol, XLogP of 3.80, 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 is sourced from PubChem (CID 23650998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).