3-[3-chloro-4-[[2-(ethylcarbamoyl)-3-methyl-1H-indol-5-yl]oxy]-5-(trifluoromethyl)phenyl]-2-fluoropropanoic acid

C22H19ClF4N2O4 — CID 87682051

IUPAC3-[3-chloro-4-[[2-(ethylcarbamoyl)-3-methyl-1H-indol-5-yl]oxy]-5-(trifluoromethyl)phenyl]-2-fluoropropanoic acid
SMILESCCNC(=O)c1[nH]c2ccc(Oc3c(Cl)cc(CC(F)C(=O)O)cc3C(F)(F)F)cc2c1C
InChIInChI=1S/C22H19ClF4N2O4/c1-3-28-20(30)18-10(2)13-9-12(4-5-17(13)29-18)33-19-14(22(25,26)27)6-11(7-15(19)23)8-16(24)21(31)32/h4-7,9,16,29H,3,8H2,1-2H3,(H,28,30)(H,31,32)
InChIKeyZOWGYMRIRFJXLK-UHFFFAOYSA-N
MW486.85 g/mol
LogP5.66
Rot. Bonds7

About 3-[3-chloro-4-[[2-(ethylcarbamoyl)-3-methyl-1H-indol-5-yl]oxy]-5-(trifluoromethyl)phenyl]-2-fluoropropanoic acid

3-[3-chloro-4-[[2-(ethylcarbamoyl)-3-methyl-1H-indol-5-yl]oxy]-5-(trifluoromethyl)phenyl]-2-fluoropropanoic acid (PubChem CID 87682051) has the molecular formula C22H19ClF4N2O4 and a molecular weight of 486.85 g/mol. Its IUPAC name is 3-[3-chloro-4-[[2-(ethylcarbamoyl)-3-methyl-1H-indol-5-yl]oxy]-5-(trifluoromethyl)phenyl]-2-fluoropropanoic acid.

Molecular Properties

Compound Name3-[3-chloro-4-[[2-(ethylcarbamoyl)-3-methyl-1H-indol-5-yl]oxy]-5-(trifluoromethyl)phenyl]-2-fluoropropanoic acid
PubChem CID87682051
Molecular FormulaC22H19ClF4N2O4
Molecular Weight486.85 g/mol
Exact Mass486.10
IUPAC Name3-[3-chloro-4-[[2-(ethylcarbamoyl)-3-methyl-1H-indol-5-yl]oxy]-5-(trifluoromethyl)phenyl]-2-fluoropropanoic acid
SMILESCCNC(=O)c1[nH]c2ccc(Oc3c(Cl)cc(CC(F)C(=O)O)cc3C(F)(F)F)cc2c1C
InChIInChI=1S/C22H19ClF4N2O4/c1-3-28-20(30)18-10(2)13-9-12(4-5-17(13)29-18)33-19-14(22(25,26)27)6-11(7-15(19)23)8-16(24)21(31)32/h4-7,9,16,29H,3,8H2,1-2H3,(H,28,30)(H,31,32)
InChIKeyZOWGYMRIRFJXLK-UHFFFAOYSA-N
XLogP5.66
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.85
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-[[2-(ethylcarbamoyl)-3-methyl-1H-indol-5-yl]oxy]-5-(trifluoromethyl)phenyl]-2-fluoropropanoic acid?
The IUPAC name of 3-[3-chloro-4-[[2-(ethylcarbamoyl)-3-methyl-1H-indol-5-yl]oxy]-5-(trifluoromethyl)phenyl]-2-fluoropropanoic acid (CID 87682051) is 3-[3-chloro-4-[[2-(ethylcarbamoyl)-3-methyl-1H-indol-5-yl]oxy]-5-(trifluoromethyl)phenyl]-2-fluoropropanoic acid.
What is the SMILES notation for 3-[3-chloro-4-[[2-(ethylcarbamoyl)-3-methyl-1H-indol-5-yl]oxy]-5-(trifluoromethyl)phenyl]-2-fluoropropanoic acid?
The canonical SMILES for 3-[3-chloro-4-[[2-(ethylcarbamoyl)-3-methyl-1H-indol-5-yl]oxy]-5-(trifluoromethyl)phenyl]-2-fluoropropanoic acid is CCNC(=O)c1[nH]c2ccc(Oc3c(Cl)cc(CC(F)C(=O)O)cc3C(F)(F)F)cc2c1C.
What is the InChIKey of 3-[3-chloro-4-[[2-(ethylcarbamoyl)-3-methyl-1H-indol-5-yl]oxy]-5-(trifluoromethyl)phenyl]-2-fluoropropanoic acid?
The InChIKey is ZOWGYMRIRFJXLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF4N2O4/c1-3-28-20(30)18-10(2)13-9-12(4-5-17(13)29-18)33-19-14(22(25,26)27)6-11(7-15(19)23)8-16(24)21(31)32/h4-7,9,16,29H,3,8H2,1-2H3,(H,28,30)(H,31,32).
What are the key properties of 3-[3-chloro-4-[[2-(ethylcarbamoyl)-3-methyl-1H-indol-5-yl]oxy]-5-(trifluoromethyl)phenyl]-2-fluoropropanoic acid?
3-[3-chloro-4-[[2-(ethylcarbamoyl)-3-methyl-1H-indol-5-yl]oxy]-5-(trifluoromethyl)phenyl]-2-fluoropropanoic acid has a molecular weight of 486.85 g/mol, XLogP of 5.66, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-[[2-(ethylcarbamoyl)-3-methyl-1H-indol-5-yl]oxy]-5-(trifluoromethyl)phenyl]-2-fluoropropanoic acid is sourced from PubChem (CID 87682051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).