[3-[1,3-dioxo-5-(pyridin-3-ylcarbamoyl)isoindol-2-yl]phenyl] acetate

C22H15N3O5 — CID 1249082

IUPAC[3-[1,3-dioxo-5-(pyridin-3-ylcarbamoyl)isoindol-2-yl]phenyl] acetate
SMILESCC(=O)Oc1cccc(N2C(=O)c3ccc(C(=O)Nc4cccnc4)cc3C2=O)c1
InChIInChI=1S/C22H15N3O5/c1-13(26)30-17-6-2-5-16(11-17)25-21(28)18-8-7-14(10-19(18)22(25)29)20(27)24-15-4-3-9-23-12-15/h2-12H,1H3,(H,24,27)
InChIKeyPTIXKNRWSPTHGF-UHFFFAOYSA-N
MW401.38 g/mol
LogP3.06
Rot. Bonds4

About [3-[1,3-dioxo-5-(pyridin-3-ylcarbamoyl)isoindol-2-yl]phenyl] acetate

[3-[1,3-dioxo-5-(pyridin-3-ylcarbamoyl)isoindol-2-yl]phenyl] acetate (PubChem CID 1249082) has the molecular formula C22H15N3O5 and a molecular weight of 401.38 g/mol. Its IUPAC name is [3-[1,3-dioxo-5-(pyridin-3-ylcarbamoyl)isoindol-2-yl]phenyl] acetate.

Molecular Properties

Compound Name[3-[1,3-dioxo-5-(pyridin-3-ylcarbamoyl)isoindol-2-yl]phenyl] acetate
PubChem CID1249082
Molecular FormulaC22H15N3O5
Molecular Weight401.38 g/mol
Exact Mass401.10
IUPAC Name[3-[1,3-dioxo-5-(pyridin-3-ylcarbamoyl)isoindol-2-yl]phenyl] acetate
SMILESCC(=O)Oc1cccc(N2C(=O)c3ccc(C(=O)Nc4cccnc4)cc3C2=O)c1
InChIInChI=1S/C22H15N3O5/c1-13(26)30-17-6-2-5-16(11-17)25-21(28)18-8-7-14(10-19(18)22(25)29)20(27)24-15-4-3-9-23-12-15/h2-12H,1H3,(H,24,27)
InChIKeyPTIXKNRWSPTHGF-UHFFFAOYSA-N
XLogP3.06
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.38
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[1,3-dioxo-5-(pyridin-3-ylcarbamoyl)isoindol-2-yl]phenyl] acetate?
The IUPAC name of [3-[1,3-dioxo-5-(pyridin-3-ylcarbamoyl)isoindol-2-yl]phenyl] acetate (CID 1249082) is [3-[1,3-dioxo-5-(pyridin-3-ylcarbamoyl)isoindol-2-yl]phenyl] acetate.
What is the SMILES notation for [3-[1,3-dioxo-5-(pyridin-3-ylcarbamoyl)isoindol-2-yl]phenyl] acetate?
The canonical SMILES for [3-[1,3-dioxo-5-(pyridin-3-ylcarbamoyl)isoindol-2-yl]phenyl] acetate is CC(=O)Oc1cccc(N2C(=O)c3ccc(C(=O)Nc4cccnc4)cc3C2=O)c1.
What is the InChIKey of [3-[1,3-dioxo-5-(pyridin-3-ylcarbamoyl)isoindol-2-yl]phenyl] acetate?
The InChIKey is PTIXKNRWSPTHGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N3O5/c1-13(26)30-17-6-2-5-16(11-17)25-21(28)18-8-7-14(10-19(18)22(25)29)20(27)24-15-4-3-9-23-12-15/h2-12H,1H3,(H,24,27).
What are the key properties of [3-[1,3-dioxo-5-(pyridin-3-ylcarbamoyl)isoindol-2-yl]phenyl] acetate?
[3-[1,3-dioxo-5-(pyridin-3-ylcarbamoyl)isoindol-2-yl]phenyl] acetate has a molecular weight of 401.38 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1,3-dioxo-5-(pyridin-3-ylcarbamoyl)isoindol-2-yl]phenyl] acetate is sourced from PubChem (CID 1249082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).