3-[3-chloro-5-[5-[4-nitro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid

C20H12ClF3N4O5 — CID 24988935

IUPAC3-[3-chloro-5-[5-[4-nitro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid
SMILESO=C(O)CCn1cc(Cl)c2cc(-c3noc(-c4ccc([N+](=O)[O-])c(C(F)(F)F)c4)n3)ccc21
InChIInChI=1S/C20H12ClF3N4O5/c21-14-9-27(6-5-17(29)30)15-3-1-10(7-12(14)15)18-25-19(33-26-18)11-2-4-16(28(31)32)13(8-11)20(22,23)24/h1-4,7-9H,5-6H2,(H,29,30)
InChIKeyYOCISYLTMKQWMT-UHFFFAOYSA-N
MW480.79 g/mol
LogP5.41
Rot. Bonds6

About 3-[3-chloro-5-[5-[4-nitro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid

3-[3-chloro-5-[5-[4-nitro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid (PubChem CID 24988935) has the molecular formula C20H12ClF3N4O5 and a molecular weight of 480.79 g/mol. Its IUPAC name is 3-[3-chloro-5-[5-[4-nitro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-chloro-5-[5-[4-nitro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid
PubChem CID24988935
Molecular FormulaC20H12ClF3N4O5
Molecular Weight480.79 g/mol
Exact Mass480.04
IUPAC Name3-[3-chloro-5-[5-[4-nitro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid
SMILESO=C(O)CCn1cc(Cl)c2cc(-c3noc(-c4ccc([N+](=O)[O-])c(C(F)(F)F)c4)n3)ccc21
InChIInChI=1S/C20H12ClF3N4O5/c21-14-9-27(6-5-17(29)30)15-3-1-10(7-12(14)15)18-25-19(33-26-18)11-2-4-16(28(31)32)13(8-11)20(22,23)24/h1-4,7-9H,5-6H2,(H,29,30)
InChIKeyYOCISYLTMKQWMT-UHFFFAOYSA-N
XLogP5.41
TPSA124.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.79
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-5-[5-[4-nitro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid?
The IUPAC name of 3-[3-chloro-5-[5-[4-nitro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid (CID 24988935) is 3-[3-chloro-5-[5-[4-nitro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-chloro-5-[5-[4-nitro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid?
The canonical SMILES for 3-[3-chloro-5-[5-[4-nitro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid is O=C(O)CCn1cc(Cl)c2cc(-c3noc(-c4ccc([N+](=O)[O-])c(C(F)(F)F)c4)n3)ccc21.
What is the InChIKey of 3-[3-chloro-5-[5-[4-nitro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid?
The InChIKey is YOCISYLTMKQWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClF3N4O5/c21-14-9-27(6-5-17(29)30)15-3-1-10(7-12(14)15)18-25-19(33-26-18)11-2-4-16(28(31)32)13(8-11)20(22,23)24/h1-4,7-9H,5-6H2,(H,29,30).
What are the key properties of 3-[3-chloro-5-[5-[4-nitro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid?
3-[3-chloro-5-[5-[4-nitro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid has a molecular weight of 480.79 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-5-[5-[4-nitro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid is sourced from PubChem (CID 24988935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).