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'}

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Related Compounds

3-[(5-chloro-2,3-dioxo-1H-indol-6-yl)-methylamino]propanenitrile
CID 79336709
6-[methyl(propan-2-yl)amino]-1H-indole-2,3-dione
CID 43586413
6-[(4-bromophenyl)methyl-methylamino]-1H-indole-2,3-dione
CID 61415351
6-[methyl-[(2-methylphenyl)methyl]amino]-1H-indole-2,3-dione
CID 61411647
6-[methyl(pentan-3-yl)amino]-1H-indole-2,3-dione
CID 43586469
6-[methyl(pyridin-3-ylmethyl)amino]-1H-indole-2,3-dione
CID 43586464
4-[methyl-(3-oxo-4H-1,4-benzothiazin-6-yl)amino]butanenitrile
CID 115231603
6-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-1H-indole-2,3-dione
CID 79314091
4-[methyl-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]butanenitrile
CID 115231559
6-(N-ethylanilino)-1H-indole-2,3-dione
CID 43586419
3-[N-methyl-4-(4-oxo-2,3-dihydro-1H-quinazolin-2-yl)anilino]propanenitrile
CID 47006447
3-[N-methyl-4-[(2R)-4-oxo-2,3-dihydro-1H-quinazolin-2-yl]anilino]propanenitrile
CID 94178554

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).