3-(2,5-dioxopyrrolidin-3-yl)-1H-indole-6-carbonitrile

C13H9N3O2 — CID 118512091

IUPAC3-(2,5-dioxopyrrolidin-3-yl)-1H-indole-6-carbonitrile
SMILESN#Cc1ccc2c(C3CC(=O)NC3=O)c[nH]c2c1
InChIInChI=1S/C13H9N3O2/c14-5-7-1-2-8-10(6-15-11(8)3-7)9-4-12(17)16-13(9)18/h1-3,6,9,15H,4H2,(H,16,17,18)
InChIKeyYNIWEPZVRHRUTM-UHFFFAOYSA-N
MW239.23 g/mol
LogP1.17
Rot. Bonds1

About 3-(2,5-dioxopyrrolidin-3-yl)-1H-indole-6-carbonitrile

3-(2,5-dioxopyrrolidin-3-yl)-1H-indole-6-carbonitrile (PubChem CID 118512091) has the molecular formula C13H9N3O2 and a molecular weight of 239.23 g/mol. Its IUPAC name is 3-(2,5-dioxopyrrolidin-3-yl)-1H-indole-6-carbonitrile.

Molecular Properties

Compound Name3-(2,5-dioxopyrrolidin-3-yl)-1H-indole-6-carbonitrile
PubChem CID118512091
Molecular FormulaC13H9N3O2
Molecular Weight239.23 g/mol
Exact Mass239.07
IUPAC Name3-(2,5-dioxopyrrolidin-3-yl)-1H-indole-6-carbonitrile
SMILESN#Cc1ccc2c(C3CC(=O)NC3=O)c[nH]c2c1
InChIInChI=1S/C13H9N3O2/c14-5-7-1-2-8-10(6-15-11(8)3-7)9-4-12(17)16-13(9)18/h1-3,6,9,15H,4H2,(H,16,17,18)
InChIKeyYNIWEPZVRHRUTM-UHFFFAOYSA-N
XLogP1.17
TPSA85.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 51.17
H-Bond Donors ≤ 52
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-(2,5-dioxopyrrolidin-3-yl)-1H-indole-6-carbonitrile?
The IUPAC name of 3-(2,5-dioxopyrrolidin-3-yl)-1H-indole-6-carbonitrile (CID 118512091) is 3-(2,5-dioxopyrrolidin-3-yl)-1H-indole-6-carbonitrile.
What is the SMILES notation for 3-(2,5-dioxopyrrolidin-3-yl)-1H-indole-6-carbonitrile?
The canonical SMILES for 3-(2,5-dioxopyrrolidin-3-yl)-1H-indole-6-carbonitrile is N#Cc1ccc2c(C3CC(=O)NC3=O)c[nH]c2c1.
What is the InChIKey of 3-(2,5-dioxopyrrolidin-3-yl)-1H-indole-6-carbonitrile?
The InChIKey is YNIWEPZVRHRUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O2/c14-5-7-1-2-8-10(6-15-11(8)3-7)9-4-12(17)16-13(9)18/h1-3,6,9,15H,4H2,(H,16,17,18).
What are the key properties of 3-(2,5-dioxopyrrolidin-3-yl)-1H-indole-6-carbonitrile?
3-(2,5-dioxopyrrolidin-3-yl)-1H-indole-6-carbonitrile has a molecular weight of 239.23 g/mol, XLogP of 1.17, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dioxopyrrolidin-3-yl)-1H-indole-6-carbonitrile is sourced from PubChem (CID 118512091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).