3-[[2-[5-[(3-chloro-4-phenylphenyl)methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid

C26H25ClN2O4 — CID 58020867

IUPAC3-[[2-[5-[(3-chloro-4-phenylphenyl)methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid
SMILESO=C(O)CCNCC(=O)N1CCc2cc(OCc3ccc(-c4ccccc4)c(Cl)c3)ccc21
InChIInChI=1S/C26H25ClN2O4/c27-23-14-18(6-8-22(23)19-4-2-1-3-5-19)17-33-21-7-9-24-20(15-21)11-13-29(24)25(30)16-28-12-10-26(31)32/h1-9,14-15,28H,10-13,16-17H2,(H,31,32)
InChIKeyXLOLLHHPXSNZIG-UHFFFAOYSA-N
MW464.95 g/mol
LogP4.54
Rot. Bonds9

About 3-[[2-[5-[(3-chloro-4-phenylphenyl)methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid

3-[[2-[5-[(3-chloro-4-phenylphenyl)methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid (PubChem CID 58020867) has the molecular formula C26H25ClN2O4 and a molecular weight of 464.95 g/mol. Its IUPAC name is 3-[[2-[5-[(3-chloro-4-phenylphenyl)methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[5-[(3-chloro-4-phenylphenyl)methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid
PubChem CID58020867
Molecular FormulaC26H25ClN2O4
Molecular Weight464.95 g/mol
Exact Mass464.15
IUPAC Name3-[[2-[5-[(3-chloro-4-phenylphenyl)methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid
SMILESO=C(O)CCNCC(=O)N1CCc2cc(OCc3ccc(-c4ccccc4)c(Cl)c3)ccc21
InChIInChI=1S/C26H25ClN2O4/c27-23-14-18(6-8-22(23)19-4-2-1-3-5-19)17-33-21-7-9-24-20(15-21)11-13-29(24)25(30)16-28-12-10-26(31)32/h1-9,14-15,28H,10-13,16-17H2,(H,31,32)
InChIKeyXLOLLHHPXSNZIG-UHFFFAOYSA-N
XLogP4.54
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.95
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-[5-[[3,4-bis(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid
CID 42613051
3-[[2-[5-[(3-amino-4-cyclohexylphenyl)methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid
CID 89209048
3-[[2-[5-[(5-cyano-1-phenylpyrazol-3-yl)methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid;hydrochloride
CID 68836661
3-[[2-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid;3-[[2-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-methylamino]propanoic acid
CID 159427868
(2R)-2-(methylamino)-4-oxo-4-[5-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]butanoic acid
CID 140545443
tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-2-[5-[[4-phenoxy-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoate;3-[[2-oxo-2-[5-[[4-phenoxy-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoic acid
CID 158705524
ethyl 2-[[2-[5-[[5-(difluoromethyl)-4-phenylthiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]acetate
CID 162554382
ethyl 2-fluoro-3-[[2-oxo-2-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoate;2-fluoro-3-[[2-oxo-2-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoic acid
CID 161213475
2-[3-chloro-4-(4-phenylmethoxyphenyl)phenyl]acetic acid
CID 176516053
tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-2-[5-[[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoate;3-[[2-oxo-2-[5-[[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoic acid
CID 159965231
tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[5-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]butanoate
CID 68831261
methyl 2-hydroxy-4-oxo-4-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]butanoate
CID 68831575

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[5-[(3-chloro-4-phenylphenyl)methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid?
The IUPAC name of 3-[[2-[5-[(3-chloro-4-phenylphenyl)methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid (CID 58020867) is 3-[[2-[5-[(3-chloro-4-phenylphenyl)methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-[5-[(3-chloro-4-phenylphenyl)methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-[5-[(3-chloro-4-phenylphenyl)methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid is O=C(O)CCNCC(=O)N1CCc2cc(OCc3ccc(-c4ccccc4)c(Cl)c3)ccc21.
What is the InChIKey of 3-[[2-[5-[(3-chloro-4-phenylphenyl)methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid?
The InChIKey is XLOLLHHPXSNZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN2O4/c27-23-14-18(6-8-22(23)19-4-2-1-3-5-19)17-33-21-7-9-24-20(15-21)11-13-29(24)25(30)16-28-12-10-26(31)32/h1-9,14-15,28H,10-13,16-17H2,(H,31,32).
What are the key properties of 3-[[2-[5-[(3-chloro-4-phenylphenyl)methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid?
3-[[2-[5-[(3-chloro-4-phenylphenyl)methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid has a molecular weight of 464.95 g/mol, XLogP of 4.54, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[5-[(3-chloro-4-phenylphenyl)methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid is sourced from PubChem (CID 58020867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).