6-[3-(2-acetyl-1,3-dioxoisoindol-5-yl)oxyphenyl]pyrrolo[3,4-b]pyridine-5,7-dione

C23H13N3O6 — CID 17018727

IUPAC6-[3-(2-acetyl-1,3-dioxoisoindol-5-yl)oxyphenyl]pyrrolo[3,4-b]pyridine-5,7-dione
SMILESCC(=O)N1C(=O)c2ccc(Oc3cccc(N4C(=O)c5cccnc5C4=O)c3)cc2C1=O
InChIInChI=1S/C23H13N3O6/c1-12(27)25-20(28)16-8-7-15(11-18(16)22(25)30)32-14-5-2-4-13(10-14)26-21(29)17-6-3-9-24-19(17)23(26)31/h2-11H,1H3
InChIKeyBHLNKDVFGVJWAS-UHFFFAOYSA-N
MW427.37 g/mol
LogP2.82
Rot. Bonds3

About 6-[3-(2-acetyl-1,3-dioxoisoindol-5-yl)oxyphenyl]pyrrolo[3,4-b]pyridine-5,7-dione

6-[3-(2-acetyl-1,3-dioxoisoindol-5-yl)oxyphenyl]pyrrolo[3,4-b]pyridine-5,7-dione (PubChem CID 17018727) has the molecular formula C23H13N3O6 and a molecular weight of 427.37 g/mol. Its IUPAC name is 6-[3-(2-acetyl-1,3-dioxoisoindol-5-yl)oxyphenyl]pyrrolo[3,4-b]pyridine-5,7-dione.

Molecular Properties

Compound Name6-[3-(2-acetyl-1,3-dioxoisoindol-5-yl)oxyphenyl]pyrrolo[3,4-b]pyridine-5,7-dione
PubChem CID17018727
Molecular FormulaC23H13N3O6
Molecular Weight427.37 g/mol
Exact Mass427.08
IUPAC Name6-[3-(2-acetyl-1,3-dioxoisoindol-5-yl)oxyphenyl]pyrrolo[3,4-b]pyridine-5,7-dione
SMILESCC(=O)N1C(=O)c2ccc(Oc3cccc(N4C(=O)c5cccnc5C4=O)c3)cc2C1=O
InChIInChI=1S/C23H13N3O6/c1-12(27)25-20(28)16-8-7-15(11-18(16)22(25)30)32-14-5-2-4-13(10-14)26-21(29)17-6-3-9-24-19(17)23(26)31/h2-11H,1H3
InChIKeyBHLNKDVFGVJWAS-UHFFFAOYSA-N
XLogP2.82
TPSA113.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.37
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(2-acetyl-1,3-dioxoisoindol-5-yl)oxyphenyl]pyrrolo[3,4-b]pyridine-5,7-dione?
The IUPAC name of 6-[3-(2-acetyl-1,3-dioxoisoindol-5-yl)oxyphenyl]pyrrolo[3,4-b]pyridine-5,7-dione (CID 17018727) is 6-[3-(2-acetyl-1,3-dioxoisoindol-5-yl)oxyphenyl]pyrrolo[3,4-b]pyridine-5,7-dione.
What is the SMILES notation for 6-[3-(2-acetyl-1,3-dioxoisoindol-5-yl)oxyphenyl]pyrrolo[3,4-b]pyridine-5,7-dione?
The canonical SMILES for 6-[3-(2-acetyl-1,3-dioxoisoindol-5-yl)oxyphenyl]pyrrolo[3,4-b]pyridine-5,7-dione is CC(=O)N1C(=O)c2ccc(Oc3cccc(N4C(=O)c5cccnc5C4=O)c3)cc2C1=O.
What is the InChIKey of 6-[3-(2-acetyl-1,3-dioxoisoindol-5-yl)oxyphenyl]pyrrolo[3,4-b]pyridine-5,7-dione?
The InChIKey is BHLNKDVFGVJWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13N3O6/c1-12(27)25-20(28)16-8-7-15(11-18(16)22(25)30)32-14-5-2-4-13(10-14)26-21(29)17-6-3-9-24-19(17)23(26)31/h2-11H,1H3.
What are the key properties of 6-[3-(2-acetyl-1,3-dioxoisoindol-5-yl)oxyphenyl]pyrrolo[3,4-b]pyridine-5,7-dione?
6-[3-(2-acetyl-1,3-dioxoisoindol-5-yl)oxyphenyl]pyrrolo[3,4-b]pyridine-5,7-dione has a molecular weight of 427.37 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(2-acetyl-1,3-dioxoisoindol-5-yl)oxyphenyl]pyrrolo[3,4-b]pyridine-5,7-dione is sourced from PubChem (CID 17018727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).