5-(3-amino-6-fluoro-2-oxo-3H-indol-1-yl)pentanenitrile

C13H14FN3O — CID 114996340

IUPAC5-(3-amino-6-fluoro-2-oxo-3H-indol-1-yl)pentanenitrile
SMILESN#CCCCCN1C(=O)C(N)c2ccc(F)cc21
InChIInChI=1S/C13H14FN3O/c14-9-4-5-10-11(8-9)17(13(18)12(10)16)7-3-1-2-6-15/h4-5,8,12H,1-3,7,16H2
InChIKeyNTQBLIHCCGBIQK-UHFFFAOYSA-N
MW247.27 g/mol
LogP1.87
Rot. Bonds4

About 5-(3-amino-6-fluoro-2-oxo-3H-indol-1-yl)pentanenitrile

5-(3-amino-6-fluoro-2-oxo-3H-indol-1-yl)pentanenitrile (PubChem CID 114996340) has the molecular formula C13H14FN3O and a molecular weight of 247.27 g/mol. Its IUPAC name is 5-(3-amino-6-fluoro-2-oxo-3H-indol-1-yl)pentanenitrile.

Molecular Properties

Compound Name5-(3-amino-6-fluoro-2-oxo-3H-indol-1-yl)pentanenitrile
PubChem CID114996340
Molecular FormulaC13H14FN3O
Molecular Weight247.27 g/mol
Exact Mass247.11
IUPAC Name5-(3-amino-6-fluoro-2-oxo-3H-indol-1-yl)pentanenitrile
SMILESN#CCCCCN1C(=O)C(N)c2ccc(F)cc21
InChIInChI=1S/C13H14FN3O/c14-9-4-5-10-11(8-9)17(13(18)12(10)16)7-3-1-2-6-15/h4-5,8,12H,1-3,7,16H2
InChIKeyNTQBLIHCCGBIQK-UHFFFAOYSA-N
XLogP1.87
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-amino-6-fluoro-2-oxo-3H-indol-1-yl)pentanenitrile?
The IUPAC name of 5-(3-amino-6-fluoro-2-oxo-3H-indol-1-yl)pentanenitrile (CID 114996340) is 5-(3-amino-6-fluoro-2-oxo-3H-indol-1-yl)pentanenitrile.
What is the SMILES notation for 5-(3-amino-6-fluoro-2-oxo-3H-indol-1-yl)pentanenitrile?
The canonical SMILES for 5-(3-amino-6-fluoro-2-oxo-3H-indol-1-yl)pentanenitrile is N#CCCCCN1C(=O)C(N)c2ccc(F)cc21.
What is the InChIKey of 5-(3-amino-6-fluoro-2-oxo-3H-indol-1-yl)pentanenitrile?
The InChIKey is NTQBLIHCCGBIQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O/c14-9-4-5-10-11(8-9)17(13(18)12(10)16)7-3-1-2-6-15/h4-5,8,12H,1-3,7,16H2.
What are the key properties of 5-(3-amino-6-fluoro-2-oxo-3H-indol-1-yl)pentanenitrile?
5-(3-amino-6-fluoro-2-oxo-3H-indol-1-yl)pentanenitrile has a molecular weight of 247.27 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-amino-6-fluoro-2-oxo-3H-indol-1-yl)pentanenitrile is sourced from PubChem (CID 114996340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).