1-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethyl]-6-methoxyindole-3-carboxylic acid

C24H22FN3O5 — CID 173166183

IUPAC1-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethyl]-6-methoxyindole-3-carboxylic acid
SMILESCCCON=C(Cn1cc(C(=O)O)c2ccc(OC)cc21)c1cc(-c2ccc(F)cc2)no1
InChIInChI=1S/C24H22FN3O5/c1-3-10-32-26-21(23-12-20(27-33-23)15-4-6-16(25)7-5-15)14-28-13-19(24(29)30)18-9-8-17(31-2)11-22(18)28/h4-9,11-13H,3,10,14H2,1-2H3,(H,29,30)
InChIKeyABHNFDSPHFSSQE-UHFFFAOYSA-N
MW451.45 g/mol
LogP4.97
Rot. Bonds9

About 1-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethyl]-6-methoxyindole-3-carboxylic acid

1-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethyl]-6-methoxyindole-3-carboxylic acid (PubChem CID 173166183) has the molecular formula C24H22FN3O5 and a molecular weight of 451.45 g/mol. Its IUPAC name is 1-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethyl]-6-methoxyindole-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethyl]-6-methoxyindole-3-carboxylic acid
PubChem CID173166183
Molecular FormulaC24H22FN3O5
Molecular Weight451.45 g/mol
Exact Mass451.15
IUPAC Name1-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethyl]-6-methoxyindole-3-carboxylic acid
SMILESCCCON=C(Cn1cc(C(=O)O)c2ccc(OC)cc21)c1cc(-c2ccc(F)cc2)no1
InChIInChI=1S/C24H22FN3O5/c1-3-10-32-26-21(23-12-20(27-33-23)15-4-6-16(25)7-5-15)14-28-13-19(24(29)30)18-9-8-17(31-2)11-22(18)28/h4-9,11-13H,3,10,14H2,1-2H3,(H,29,30)
InChIKeyABHNFDSPHFSSQE-UHFFFAOYSA-N
XLogP4.97
TPSA99.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.45
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 1-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethyl]-6-methoxyindole-3-carboxylic acid?
The IUPAC name of 1-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethyl]-6-methoxyindole-3-carboxylic acid (CID 173166183) is 1-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethyl]-6-methoxyindole-3-carboxylic acid.
What is the SMILES notation for 1-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethyl]-6-methoxyindole-3-carboxylic acid?
The canonical SMILES for 1-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethyl]-6-methoxyindole-3-carboxylic acid is CCCON=C(Cn1cc(C(=O)O)c2ccc(OC)cc21)c1cc(-c2ccc(F)cc2)no1.
What is the InChIKey of 1-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethyl]-6-methoxyindole-3-carboxylic acid?
The InChIKey is ABHNFDSPHFSSQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O5/c1-3-10-32-26-21(23-12-20(27-33-23)15-4-6-16(25)7-5-15)14-28-13-19(24(29)30)18-9-8-17(31-2)11-22(18)28/h4-9,11-13H,3,10,14H2,1-2H3,(H,29,30).
What are the key properties of 1-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethyl]-6-methoxyindole-3-carboxylic acid?
1-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethyl]-6-methoxyindole-3-carboxylic acid has a molecular weight of 451.45 g/mol, XLogP of 4.97, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethyl]-6-methoxyindole-3-carboxylic acid is sourced from PubChem (CID 173166183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).