(3E)-5-fluoro-3-[[methyl(2-pyridin-4-ylethyl)amino]methylidene]-1H-indol-2-one

C17H16FN3O — CID 113196033

IUPAC(3E)-5-fluoro-3-[[methyl(2-pyridin-4-ylethyl)amino]methylidene]-1H-indol-2-one
SMILESCN(/C=C1/C(=O)Nc2ccc(F)cc21)CCc1ccncc1
InChIInChI=1S/C17H16FN3O/c1-21(9-6-12-4-7-19-8-5-12)11-15-14-10-13(18)2-3-16(14)20-17(15)22/h2-5,7-8,10-11H,6,9H2,1H3,(H,20,22)/b15-11+
InChIKeyFNHLVRXBHCAFMV-RVDMUPIBSA-N
MW297.33 g/mol
LogP2.69
Rot. Bonds4

About (3E)-5-fluoro-3-[[methyl(2-pyridin-4-ylethyl)amino]methylidene]-1H-indol-2-one

(3E)-5-fluoro-3-[[methyl(2-pyridin-4-ylethyl)amino]methylidene]-1H-indol-2-one (PubChem CID 113196033) has the molecular formula C17H16FN3O and a molecular weight of 297.33 g/mol. Its IUPAC name is (3E)-5-fluoro-3-[[methyl(2-pyridin-4-ylethyl)amino]methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-5-fluoro-3-[[methyl(2-pyridin-4-ylethyl)amino]methylidene]-1H-indol-2-one
PubChem CID113196033
Molecular FormulaC17H16FN3O
Molecular Weight297.33 g/mol
Exact Mass297.13
IUPAC Name(3E)-5-fluoro-3-[[methyl(2-pyridin-4-ylethyl)amino]methylidene]-1H-indol-2-one
SMILESCN(/C=C1/C(=O)Nc2ccc(F)cc21)CCc1ccncc1
InChIInChI=1S/C17H16FN3O/c1-21(9-6-12-4-7-19-8-5-12)11-15-14-10-13(18)2-3-16(14)20-17(15)22/h2-5,7-8,10-11H,6,9H2,1H3,(H,20,22)/b15-11+
InChIKeyFNHLVRXBHCAFMV-RVDMUPIBSA-N
XLogP2.69
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-5-fluoro-3-[[methyl(2-pyridin-4-ylethyl)amino]methylidene]-1H-indol-2-one?
The IUPAC name of (3E)-5-fluoro-3-[[methyl(2-pyridin-4-ylethyl)amino]methylidene]-1H-indol-2-one (CID 113196033) is (3E)-5-fluoro-3-[[methyl(2-pyridin-4-ylethyl)amino]methylidene]-1H-indol-2-one.
What is the SMILES notation for (3E)-5-fluoro-3-[[methyl(2-pyridin-4-ylethyl)amino]methylidene]-1H-indol-2-one?
The canonical SMILES for (3E)-5-fluoro-3-[[methyl(2-pyridin-4-ylethyl)amino]methylidene]-1H-indol-2-one is CN(/C=C1/C(=O)Nc2ccc(F)cc21)CCc1ccncc1.
What is the InChIKey of (3E)-5-fluoro-3-[[methyl(2-pyridin-4-ylethyl)amino]methylidene]-1H-indol-2-one?
The InChIKey is FNHLVRXBHCAFMV-RVDMUPIBSA-N. The full InChI is InChI=1S/C17H16FN3O/c1-21(9-6-12-4-7-19-8-5-12)11-15-14-10-13(18)2-3-16(14)20-17(15)22/h2-5,7-8,10-11H,6,9H2,1H3,(H,20,22)/b15-11+.
What are the key properties of (3E)-5-fluoro-3-[[methyl(2-pyridin-4-ylethyl)amino]methylidene]-1H-indol-2-one?
(3E)-5-fluoro-3-[[methyl(2-pyridin-4-ylethyl)amino]methylidene]-1H-indol-2-one has a molecular weight of 297.33 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-fluoro-3-[[methyl(2-pyridin-4-ylethyl)amino]methylidene]-1H-indol-2-one is sourced from PubChem (CID 113196033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).