3-(2-oxo-3H-indol-1-yl)pyrrole-2,5-dione

C12H8N2O3 — CID 57208656

IUPAC3-(2-oxo-3H-indol-1-yl)pyrrole-2,5-dione
SMILESO=C1C=C(N2C(=O)Cc3ccccc32)C(=O)N1
InChIInChI=1S/C12H8N2O3/c15-10-6-9(12(17)13-10)14-8-4-2-1-3-7(8)5-11(14)16/h1-4,6H,5H2,(H,13,15,17)
InChIKeyAOHARHSCBNLHPN-UHFFFAOYSA-N
MW228.21 g/mol
LogP0.12
Rot. Bonds1

About 3-(2-oxo-3H-indol-1-yl)pyrrole-2,5-dione

3-(2-oxo-3H-indol-1-yl)pyrrole-2,5-dione (PubChem CID 57208656) has the molecular formula C12H8N2O3 and a molecular weight of 228.21 g/mol. Its IUPAC name is 3-(2-oxo-3H-indol-1-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(2-oxo-3H-indol-1-yl)pyrrole-2,5-dione
PubChem CID57208656
Molecular FormulaC12H8N2O3
Molecular Weight228.21 g/mol
Exact Mass228.05
IUPAC Name3-(2-oxo-3H-indol-1-yl)pyrrole-2,5-dione
SMILESO=C1C=C(N2C(=O)Cc3ccccc32)C(=O)N1
InChIInChI=1S/C12H8N2O3/c15-10-6-9(12(17)13-10)14-8-4-2-1-3-7(8)5-11(14)16/h1-4,6H,5H2,(H,13,15,17)
InChIKeyAOHARHSCBNLHPN-UHFFFAOYSA-N
XLogP0.12
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.21
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-oxo-3H-indol-1-yl)pyrrole-2,5-dione?
The IUPAC name of 3-(2-oxo-3H-indol-1-yl)pyrrole-2,5-dione (CID 57208656) is 3-(2-oxo-3H-indol-1-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(2-oxo-3H-indol-1-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-(2-oxo-3H-indol-1-yl)pyrrole-2,5-dione is O=C1C=C(N2C(=O)Cc3ccccc32)C(=O)N1.
What is the InChIKey of 3-(2-oxo-3H-indol-1-yl)pyrrole-2,5-dione?
The InChIKey is AOHARHSCBNLHPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O3/c15-10-6-9(12(17)13-10)14-8-4-2-1-3-7(8)5-11(14)16/h1-4,6H,5H2,(H,13,15,17).
What are the key properties of 3-(2-oxo-3H-indol-1-yl)pyrrole-2,5-dione?
3-(2-oxo-3H-indol-1-yl)pyrrole-2,5-dione has a molecular weight of 228.21 g/mol, XLogP of 0.12, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxo-3H-indol-1-yl)pyrrole-2,5-dione is sourced from PubChem (CID 57208656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).