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

C12H12FN3O — CID 114993646

IUPAC3-[(7-fluoro-5-methyl-2-oxo-1,3-dihydroindol-3-yl)amino]propanenitrile
SMILESCc1cc(F)c2c(c1)C(NCCC#N)C(=O)N2
InChIInChI=1S/C12H12FN3O/c1-7-5-8-10(9(13)6-7)16-12(17)11(8)15-4-2-3-14/h5-6,11,15H,2,4H2,1H3,(H,16,17)
InChIKeyVXGKSRBDMVKYBZ-UHFFFAOYSA-N
MW233.25 g/mol
LogP1.63
Rot. Bonds3

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

3-[(7-fluoro-5-methyl-2-oxo-1,3-dihydroindol-3-yl)amino]propanenitrile (PubChem CID 114993646) has the molecular formula C12H12FN3O and a molecular weight of 233.25 g/mol. Its IUPAC name is 3-[(7-fluoro-5-methyl-2-oxo-1,3-dihydroindol-3-yl)amino]propanenitrile.

Molecular Properties

Compound Name3-[(7-fluoro-5-methyl-2-oxo-1,3-dihydroindol-3-yl)amino]propanenitrile
PubChem CID114993646
Molecular FormulaC12H12FN3O
Molecular Weight233.25 g/mol
Exact Mass233.10
IUPAC Name3-[(7-fluoro-5-methyl-2-oxo-1,3-dihydroindol-3-yl)amino]propanenitrile
SMILESCc1cc(F)c2c(c1)C(NCCC#N)C(=O)N2
InChIInChI=1S/C12H12FN3O/c1-7-5-8-10(9(13)6-7)16-12(17)11(8)15-4-2-3-14/h5-6,11,15H,2,4H2,1H3,(H,16,17)
InChIKeyVXGKSRBDMVKYBZ-UHFFFAOYSA-N
XLogP1.63
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.25
LogP ≤ 51.63
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-[(5,7-difluoro-2-oxo-1,3-dihydroindol-3-yl)amino]propanenitrile
CID 114990300
3-(butylamino)-5,7-difluoro-1,3-dihydroindol-2-one
CID 114994766
7-chloro-3-(ethylamino)-5-methyl-1,3-dihydroindol-2-one
CID 82235229
5,7-dimethyl-3-(propan-2-ylamino)-1,3-dihydroindol-2-one
CID 82235316
7-chloro-5-methyl-3-(methylamino)-1,3-dihydroindol-2-one
CID 82234591
3-(2-aminoethylamino)-7-methyl-1,3-dihydroindol-2-one
CID 82236321
2-[cyanomethyl-[2-oxo-3-(propylamino)-1,3-dihydroindol-6-yl]amino]acetonitrile
CID 43586576
5,7-difluoro-3-pent-3-ynyl-1,3-dihydroindol-2-one
CID 106987276
3-(ethylamino)-5,6-difluoro-1,3-dihydroindol-2-one
CID 82235271
5-methyl-3-(2-phenylethylamino)-1,3-dihydroindol-2-one
CID 43194106
7-fluoro-5-hydroxy-3-methyl-1,3-dihydroindol-2-one
CID 84657706
3-(3-methoxypropylamino)-6,7-dimethyl-1,3-dihydroindol-2-one
CID 114990077

Frequently Asked Questions

What is the IUPAC name of 3-[(7-fluoro-5-methyl-2-oxo-1,3-dihydroindol-3-yl)amino]propanenitrile?
The IUPAC name of 3-[(7-fluoro-5-methyl-2-oxo-1,3-dihydroindol-3-yl)amino]propanenitrile (CID 114993646) is 3-[(7-fluoro-5-methyl-2-oxo-1,3-dihydroindol-3-yl)amino]propanenitrile.
What is the SMILES notation for 3-[(7-fluoro-5-methyl-2-oxo-1,3-dihydroindol-3-yl)amino]propanenitrile?
The canonical SMILES for 3-[(7-fluoro-5-methyl-2-oxo-1,3-dihydroindol-3-yl)amino]propanenitrile is Cc1cc(F)c2c(c1)C(NCCC#N)C(=O)N2.
What is the InChIKey of 3-[(7-fluoro-5-methyl-2-oxo-1,3-dihydroindol-3-yl)amino]propanenitrile?
The InChIKey is VXGKSRBDMVKYBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O/c1-7-5-8-10(9(13)6-7)16-12(17)11(8)15-4-2-3-14/h5-6,11,15H,2,4H2,1H3,(H,16,17).
What are the key properties of 3-[(7-fluoro-5-methyl-2-oxo-1,3-dihydroindol-3-yl)amino]propanenitrile?
3-[(7-fluoro-5-methyl-2-oxo-1,3-dihydroindol-3-yl)amino]propanenitrile has a molecular weight of 233.25 g/mol, XLogP of 1.63, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-fluoro-5-methyl-2-oxo-1,3-dihydroindol-3-yl)amino]propanenitrile is sourced from PubChem (CID 114993646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).