3-[(5,7-difluoro-2-oxo-1,3-dihydroindol-3-yl)amino]propanenitrile

C11H9F2N3O — CID 114990300

IUPAC3-[(5,7-difluoro-2-oxo-1,3-dihydroindol-3-yl)amino]propanenitrile
SMILESN#CCCNC1C(=O)Nc2c(F)cc(F)cc21
InChIInChI=1S/C11H9F2N3O/c12-6-4-7-9(8(13)5-6)16-11(17)10(7)15-3-1-2-14/h4-5,10,15H,1,3H2,(H,16,17)
InChIKeyVJSLZWWQDOXUIW-UHFFFAOYSA-N
MW237.21 g/mol
LogP1.46
Rot. Bonds3

About 3-[(5,7-difluoro-2-oxo-1,3-dihydroindol-3-yl)amino]propanenitrile

3-[(5,7-difluoro-2-oxo-1,3-dihydroindol-3-yl)amino]propanenitrile (PubChem CID 114990300) has the molecular formula C11H9F2N3O and a molecular weight of 237.21 g/mol. Its IUPAC name is 3-[(5,7-difluoro-2-oxo-1,3-dihydroindol-3-yl)amino]propanenitrile.

Molecular Properties

Compound Name3-[(5,7-difluoro-2-oxo-1,3-dihydroindol-3-yl)amino]propanenitrile
PubChem CID114990300
Molecular FormulaC11H9F2N3O
Molecular Weight237.21 g/mol
Exact Mass237.07
IUPAC Name3-[(5,7-difluoro-2-oxo-1,3-dihydroindol-3-yl)amino]propanenitrile
SMILESN#CCCNC1C(=O)Nc2c(F)cc(F)cc21
InChIInChI=1S/C11H9F2N3O/c12-6-4-7-9(8(13)5-6)16-11(17)10(7)15-3-1-2-14/h4-5,10,15H,1,3H2,(H,16,17)
InChIKeyVJSLZWWQDOXUIW-UHFFFAOYSA-N
XLogP1.46
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.21
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(7-fluoro-5-methyl-2-oxo-1,3-dihydroindol-3-yl)amino]propanenitrile
CID 114993646
3-(butylamino)-5,7-difluoro-1,3-dihydroindol-2-one
CID 114994766
5-fluoro-7-methyl-3-(propylamino)-1,3-dihydroindol-2-one
CID 82236748
5,7-difluoro-3-pent-3-ynyl-1,3-dihydroindol-2-one
CID 106987276
3-cyclopropyl-5,7-difluoro-1,3-dihydroindol-2-one
CID 106986568
2-amino-5,7-difluoro-1a,2,4,8b-tetrahydro-1H-cyclopropa[d][1]benzazepin-3-one
CID 130317310
(3S,5S)-3-amino-7,9-difluoro-5-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 130317511
3-(4-aminobutylamino)-5-fluoro-1,3-dihydroindol-2-one
CID 114996534
5-fluoro-7-methoxy-3-(methylamino)-1,3-dihydroindol-2-one
CID 82235414
3-(4,4-dimethylcyclohexyl)-5,7-difluoro-1,3-dihydroindol-2-one
CID 106986942
3-(2-chloro-4,6-difluoroanilino)propanenitrile
CID 83081189
(5R)-7,9-difluoro-5-prop-2-ynyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 130317445

Frequently Asked Questions

What is the IUPAC name of 3-[(5,7-difluoro-2-oxo-1,3-dihydroindol-3-yl)amino]propanenitrile?
The IUPAC name of 3-[(5,7-difluoro-2-oxo-1,3-dihydroindol-3-yl)amino]propanenitrile (CID 114990300) is 3-[(5,7-difluoro-2-oxo-1,3-dihydroindol-3-yl)amino]propanenitrile.
What is the SMILES notation for 3-[(5,7-difluoro-2-oxo-1,3-dihydroindol-3-yl)amino]propanenitrile?
The canonical SMILES for 3-[(5,7-difluoro-2-oxo-1,3-dihydroindol-3-yl)amino]propanenitrile is N#CCCNC1C(=O)Nc2c(F)cc(F)cc21.
What is the InChIKey of 3-[(5,7-difluoro-2-oxo-1,3-dihydroindol-3-yl)amino]propanenitrile?
The InChIKey is VJSLZWWQDOXUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2N3O/c12-6-4-7-9(8(13)5-6)16-11(17)10(7)15-3-1-2-14/h4-5,10,15H,1,3H2,(H,16,17).
What are the key properties of 3-[(5,7-difluoro-2-oxo-1,3-dihydroindol-3-yl)amino]propanenitrile?
3-[(5,7-difluoro-2-oxo-1,3-dihydroindol-3-yl)amino]propanenitrile has a molecular weight of 237.21 g/mol, XLogP of 1.46, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5,7-difluoro-2-oxo-1,3-dihydroindol-3-yl)amino]propanenitrile is sourced from PubChem (CID 114990300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).