3-[7-[5-(3-amino-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-5-fluoro-2,3-dihydro-1H-indol-3-yl]propanoic acid

C22H23FN4O4 — CID 89124998

IUPAC3-[7-[5-(3-amino-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-5-fluoro-2,3-dihydro-1H-indol-3-yl]propanoic acid
SMILESCC(C)Oc1ccc(-c2nc(-c3cc(F)cc4c3NCC4CCC(=O)O)no2)cc1N
InChIInChI=1S/C22H23FN4O4/c1-11(2)30-18-5-3-12(7-17(18)24)22-26-21(27-31-22)16-9-14(23)8-15-13(4-6-19(28)29)10-25-20(15)16/h3,5,7-9,11,13,25H,4,6,10,24H2,1-2H3,(H,28,29)
InChIKeyXWNVWABLFUNSTI-UHFFFAOYSA-N
MW426.45 g/mol
LogP4.29
Rot. Bonds7

About 3-[7-[5-(3-amino-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-5-fluoro-2,3-dihydro-1H-indol-3-yl]propanoic acid

3-[7-[5-(3-amino-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-5-fluoro-2,3-dihydro-1H-indol-3-yl]propanoic acid (PubChem CID 89124998) has the molecular formula C22H23FN4O4 and a molecular weight of 426.45 g/mol. Its IUPAC name is 3-[7-[5-(3-amino-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-5-fluoro-2,3-dihydro-1H-indol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[7-[5-(3-amino-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-5-fluoro-2,3-dihydro-1H-indol-3-yl]propanoic acid
PubChem CID89124998
Molecular FormulaC22H23FN4O4
Molecular Weight426.45 g/mol
Exact Mass426.17
IUPAC Name3-[7-[5-(3-amino-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-5-fluoro-2,3-dihydro-1H-indol-3-yl]propanoic acid
SMILESCC(C)Oc1ccc(-c2nc(-c3cc(F)cc4c3NCC4CCC(=O)O)no2)cc1N
InChIInChI=1S/C22H23FN4O4/c1-11(2)30-18-5-3-12(7-17(18)24)22-26-21(27-31-22)16-9-14(23)8-15-13(4-6-19(28)29)10-25-20(15)16/h3,5,7-9,11,13,25H,4,6,10,24H2,1-2H3,(H,28,29)
InChIKeyXWNVWABLFUNSTI-UHFFFAOYSA-N
XLogP4.29
TPSA123.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[7-[5-(3-amino-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-5-fluoro-2,3-dihydro-1H-indol-3-yl]propanoic acid?
The IUPAC name of 3-[7-[5-(3-amino-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-5-fluoro-2,3-dihydro-1H-indol-3-yl]propanoic acid (CID 89124998) is 3-[7-[5-(3-amino-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-5-fluoro-2,3-dihydro-1H-indol-3-yl]propanoic acid.
What is the SMILES notation for 3-[7-[5-(3-amino-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-5-fluoro-2,3-dihydro-1H-indol-3-yl]propanoic acid?
The canonical SMILES for 3-[7-[5-(3-amino-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-5-fluoro-2,3-dihydro-1H-indol-3-yl]propanoic acid is CC(C)Oc1ccc(-c2nc(-c3cc(F)cc4c3NCC4CCC(=O)O)no2)cc1N.
What is the InChIKey of 3-[7-[5-(3-amino-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-5-fluoro-2,3-dihydro-1H-indol-3-yl]propanoic acid?
The InChIKey is XWNVWABLFUNSTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O4/c1-11(2)30-18-5-3-12(7-17(18)24)22-26-21(27-31-22)16-9-14(23)8-15-13(4-6-19(28)29)10-25-20(15)16/h3,5,7-9,11,13,25H,4,6,10,24H2,1-2H3,(H,28,29).
What are the key properties of 3-[7-[5-(3-amino-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-5-fluoro-2,3-dihydro-1H-indol-3-yl]propanoic acid?
3-[7-[5-(3-amino-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-5-fluoro-2,3-dihydro-1H-indol-3-yl]propanoic acid has a molecular weight of 426.45 g/mol, XLogP of 4.29, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[5-(3-amino-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-5-fluoro-2,3-dihydro-1H-indol-3-yl]propanoic acid is sourced from PubChem (CID 89124998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).