3-[(5-fluoro-3-hydroxy-2-oxo-1,3-dihydroindol-6-yl)-methylamino]-2-methylpropanenitrile

C13H14FN3O2 — CID 80758861

IUPAC3-[(5-fluoro-3-hydroxy-2-oxo-1,3-dihydroindol-6-yl)-methylamino]-2-methylpropanenitrile
SMILESCC(C#N)CN(C)c1cc2c(cc1F)C(O)C(=O)N2
InChIInChI=1S/C13H14FN3O2/c1-7(5-15)6-17(2)11-4-10-8(3-9(11)14)12(18)13(19)16-10/h3-4,7,12,18H,6H2,1-2H3,(H,16,19)
InChIKeyXNSOLEYCJPKRTK-UHFFFAOYSA-N
MW263.27 g/mol
LogP1.41
Rot. Bonds3

About 3-[(5-fluoro-3-hydroxy-2-oxo-1,3-dihydroindol-6-yl)-methylamino]-2-methylpropanenitrile

3-[(5-fluoro-3-hydroxy-2-oxo-1,3-dihydroindol-6-yl)-methylamino]-2-methylpropanenitrile (PubChem CID 80758861) has the molecular formula C13H14FN3O2 and a molecular weight of 263.27 g/mol. Its IUPAC name is 3-[(5-fluoro-3-hydroxy-2-oxo-1,3-dihydroindol-6-yl)-methylamino]-2-methylpropanenitrile.

Molecular Properties

Compound Name3-[(5-fluoro-3-hydroxy-2-oxo-1,3-dihydroindol-6-yl)-methylamino]-2-methylpropanenitrile
PubChem CID80758861
Molecular FormulaC13H14FN3O2
Molecular Weight263.27 g/mol
Exact Mass263.11
IUPAC Name3-[(5-fluoro-3-hydroxy-2-oxo-1,3-dihydroindol-6-yl)-methylamino]-2-methylpropanenitrile
SMILESCC(C#N)CN(C)c1cc2c(cc1F)C(O)C(=O)N2
InChIInChI=1S/C13H14FN3O2/c1-7(5-15)6-17(2)11-4-10-8(3-9(11)14)12(18)13(19)16-10/h3-4,7,12,18H,6H2,1-2H3,(H,16,19)
InChIKeyXNSOLEYCJPKRTK-UHFFFAOYSA-N
XLogP1.41
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Analyze 3-[(5-fluoro-3-hydroxy-2-oxo-1,3-dihydroindol-6-yl)-methylamino]-2-methylpropanenitrile 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-[(5-fluoro-3-hydroxy-2-oxo-1,3-dihydroindol-6-yl)-methylamino]-2-methylpropanenitrile?
The IUPAC name of 3-[(5-fluoro-3-hydroxy-2-oxo-1,3-dihydroindol-6-yl)-methylamino]-2-methylpropanenitrile (CID 80758861) is 3-[(5-fluoro-3-hydroxy-2-oxo-1,3-dihydroindol-6-yl)-methylamino]-2-methylpropanenitrile.
What is the SMILES notation for 3-[(5-fluoro-3-hydroxy-2-oxo-1,3-dihydroindol-6-yl)-methylamino]-2-methylpropanenitrile?
The canonical SMILES for 3-[(5-fluoro-3-hydroxy-2-oxo-1,3-dihydroindol-6-yl)-methylamino]-2-methylpropanenitrile is CC(C#N)CN(C)c1cc2c(cc1F)C(O)C(=O)N2.
What is the InChIKey of 3-[(5-fluoro-3-hydroxy-2-oxo-1,3-dihydroindol-6-yl)-methylamino]-2-methylpropanenitrile?
The InChIKey is XNSOLEYCJPKRTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O2/c1-7(5-15)6-17(2)11-4-10-8(3-9(11)14)12(18)13(19)16-10/h3-4,7,12,18H,6H2,1-2H3,(H,16,19).
What are the key properties of 3-[(5-fluoro-3-hydroxy-2-oxo-1,3-dihydroindol-6-yl)-methylamino]-2-methylpropanenitrile?
3-[(5-fluoro-3-hydroxy-2-oxo-1,3-dihydroindol-6-yl)-methylamino]-2-methylpropanenitrile has a molecular weight of 263.27 g/mol, XLogP of 1.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-fluoro-3-hydroxy-2-oxo-1,3-dihydroindol-6-yl)-methylamino]-2-methylpropanenitrile is sourced from PubChem (CID 80758861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).