3-[(2,3-dioxo-1H-indol-6-yl)-methylamino]propanenitrile

C12H11N3O2 — CID 43586421

IUPAC3-[(2,3-dioxo-1H-indol-6-yl)-methylamino]propanenitrile
SMILESCN(CCC#N)c1ccc2c(c1)NC(=O)C2=O
InChIInChI=1S/C12H11N3O2/c1-15(6-2-5-13)8-3-4-9-10(7-8)14-12(17)11(9)16/h3-4,7H,2,6H2,1H3,(H,14,16,17)
InChIKeyXTBLZKSQFWNUMR-UHFFFAOYSA-N
MW229.24 g/mol
LogP1.17
Rot. Bonds3

About 3-[(2,3-dioxo-1H-indol-6-yl)-methylamino]propanenitrile

3-[(2,3-dioxo-1H-indol-6-yl)-methylamino]propanenitrile (PubChem CID 43586421) has the molecular formula C12H11N3O2 and a molecular weight of 229.24 g/mol. Its IUPAC name is 3-[(2,3-dioxo-1H-indol-6-yl)-methylamino]propanenitrile.

Molecular Properties

Compound Name3-[(2,3-dioxo-1H-indol-6-yl)-methylamino]propanenitrile
PubChem CID43586421
Molecular FormulaC12H11N3O2
Molecular Weight229.24 g/mol
Exact Mass229.09
IUPAC Name3-[(2,3-dioxo-1H-indol-6-yl)-methylamino]propanenitrile
SMILESCN(CCC#N)c1ccc2c(c1)NC(=O)C2=O
InChIInChI=1S/C12H11N3O2/c1-15(6-2-5-13)8-3-4-9-10(7-8)14-12(17)11(9)16/h3-4,7H,2,6H2,1H3,(H,14,16,17)
InChIKeyXTBLZKSQFWNUMR-UHFFFAOYSA-N
XLogP1.17
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(2,3-dioxo-1H-indol-6-yl)-methylamino]propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(2,3-dioxo-1H-indol-6-yl)-methylamino]propanenitrile?
The IUPAC name of 3-[(2,3-dioxo-1H-indol-6-yl)-methylamino]propanenitrile (CID 43586421) is 3-[(2,3-dioxo-1H-indol-6-yl)-methylamino]propanenitrile.
What is the SMILES notation for 3-[(2,3-dioxo-1H-indol-6-yl)-methylamino]propanenitrile?
The canonical SMILES for 3-[(2,3-dioxo-1H-indol-6-yl)-methylamino]propanenitrile is CN(CCC#N)c1ccc2c(c1)NC(=O)C2=O.
What is the InChIKey of 3-[(2,3-dioxo-1H-indol-6-yl)-methylamino]propanenitrile?
The InChIKey is XTBLZKSQFWNUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2/c1-15(6-2-5-13)8-3-4-9-10(7-8)14-12(17)11(9)16/h3-4,7H,2,6H2,1H3,(H,14,16,17).
What are the key properties of 3-[(2,3-dioxo-1H-indol-6-yl)-methylamino]propanenitrile?
3-[(2,3-dioxo-1H-indol-6-yl)-methylamino]propanenitrile has a molecular weight of 229.24 g/mol, XLogP of 1.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3-dioxo-1H-indol-6-yl)-methylamino]propanenitrile is sourced from PubChem (CID 43586421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).