[4-(4-acetyl-2'-oxospiro[1,3,4-oxadiazole-5,3'-1H-indole]-2-yl)phenyl] acetate

C19H15N3O5 — CID 5296623

IUPAC[4-(4-acetyl-2'-oxospiro[1,3,4-oxadiazole-5,3'-1H-indole]-2-yl)phenyl] acetate
SMILESCC(=O)Oc1ccc(C2=NN(C(C)=O)C3(O2)C(=O)Nc2ccccc23)cc1
InChIInChI=1S/C19H15N3O5/c1-11(23)22-19(15-5-3-4-6-16(15)20-18(19)25)27-17(21-22)13-7-9-14(10-8-13)26-12(2)24/h3-10H,1-2H3,(H,20,25)
InChIKeyYQXMLMSBPROAMZ-UHFFFAOYSA-N
MW365.35 g/mol
LogP1.96
Rot. Bonds2

About [4-(4-acetyl-2'-oxospiro[1,3,4-oxadiazole-5,3'-1H-indole]-2-yl)phenyl] acetate

[4-(4-acetyl-2'-oxospiro[1,3,4-oxadiazole-5,3'-1H-indole]-2-yl)phenyl] acetate (PubChem CID 5296623) has the molecular formula C19H15N3O5 and a molecular weight of 365.35 g/mol. Its IUPAC name is [4-(4-acetyl-2'-oxospiro[1,3,4-oxadiazole-5,3'-1H-indole]-2-yl)phenyl] acetate.

Molecular Properties

Compound Name[4-(4-acetyl-2'-oxospiro[1,3,4-oxadiazole-5,3'-1H-indole]-2-yl)phenyl] acetate
PubChem CID5296623
Molecular FormulaC19H15N3O5
Molecular Weight365.35 g/mol
Exact Mass365.10
IUPAC Name[4-(4-acetyl-2'-oxospiro[1,3,4-oxadiazole-5,3'-1H-indole]-2-yl)phenyl] acetate
SMILESCC(=O)Oc1ccc(C2=NN(C(C)=O)C3(O2)C(=O)Nc2ccccc23)cc1
InChIInChI=1S/C19H15N3O5/c1-11(23)22-19(15-5-3-4-6-16(15)20-18(19)25)27-17(21-22)13-7-9-14(10-8-13)26-12(2)24/h3-10H,1-2H3,(H,20,25)
InChIKeyYQXMLMSBPROAMZ-UHFFFAOYSA-N
XLogP1.96
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.35
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(4-acetyl-2'-oxospiro[1,3,4-oxadiazole-5,3'-1H-indole]-2-yl)phenyl] acetate?
The IUPAC name of [4-(4-acetyl-2'-oxospiro[1,3,4-oxadiazole-5,3'-1H-indole]-2-yl)phenyl] acetate (CID 5296623) is [4-(4-acetyl-2'-oxospiro[1,3,4-oxadiazole-5,3'-1H-indole]-2-yl)phenyl] acetate.
What is the SMILES notation for [4-(4-acetyl-2'-oxospiro[1,3,4-oxadiazole-5,3'-1H-indole]-2-yl)phenyl] acetate?
The canonical SMILES for [4-(4-acetyl-2'-oxospiro[1,3,4-oxadiazole-5,3'-1H-indole]-2-yl)phenyl] acetate is CC(=O)Oc1ccc(C2=NN(C(C)=O)C3(O2)C(=O)Nc2ccccc23)cc1.
What is the InChIKey of [4-(4-acetyl-2'-oxospiro[1,3,4-oxadiazole-5,3'-1H-indole]-2-yl)phenyl] acetate?
The InChIKey is YQXMLMSBPROAMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O5/c1-11(23)22-19(15-5-3-4-6-16(15)20-18(19)25)27-17(21-22)13-7-9-14(10-8-13)26-12(2)24/h3-10H,1-2H3,(H,20,25).
What are the key properties of [4-(4-acetyl-2'-oxospiro[1,3,4-oxadiazole-5,3'-1H-indole]-2-yl)phenyl] acetate?
[4-(4-acetyl-2'-oxospiro[1,3,4-oxadiazole-5,3'-1H-indole]-2-yl)phenyl] acetate has a molecular weight of 365.35 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-acetyl-2'-oxospiro[1,3,4-oxadiazole-5,3'-1H-indole]-2-yl)phenyl] acetate is sourced from PubChem (CID 5296623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).