methyl 2-[[5-[(5E)-5-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]-2-pyridinyl]amino]acetate

C22H20FN3O4 — CID 58926301

IUPACmethyl 2-[[5-[(5E)-5-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]-2-pyridinyl]amino]acetate
SMILESCOC(=O)CNc1ccc(C2=C/C(=C3\C(=O)Nc4ccc(F)cc43)OC2(C)C)cn1
InChIInChI=1S/C22H20FN3O4/c1-22(2)15(12-4-7-18(24-10-12)25-11-19(27)29-3)9-17(30-22)20-14-8-13(23)5-6-16(14)26-21(20)28/h4-10H,11H2,1-3H3,(H,24,25)(H,26,28)/b20-17+
InChIKeyOJQVTUYTNITUAS-LVZFUZTISA-N
MW409.42 g/mol
LogP3.36
Rot. Bonds4

About methyl 2-[[5-[(5E)-5-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]-2-pyridinyl]amino]acetate

methyl 2-[[5-[(5E)-5-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]-2-pyridinyl]amino]acetate (PubChem CID 58926301) has the molecular formula C22H20FN3O4 and a molecular weight of 409.42 g/mol. Its IUPAC name is methyl 2-[[5-[(5E)-5-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]-2-pyridinyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-[(5E)-5-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]-2-pyridinyl]amino]acetate
PubChem CID58926301
Molecular FormulaC22H20FN3O4
Molecular Weight409.42 g/mol
Exact Mass409.14
IUPAC Namemethyl 2-[[5-[(5E)-5-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]-2-pyridinyl]amino]acetate
SMILESCOC(=O)CNc1ccc(C2=C/C(=C3\C(=O)Nc4ccc(F)cc43)OC2(C)C)cn1
InChIInChI=1S/C22H20FN3O4/c1-22(2)15(12-4-7-18(24-10-12)25-11-19(27)29-3)9-17(30-22)20-14-8-13(23)5-6-16(14)26-21(20)28/h4-10H,11H2,1-3H3,(H,24,25)(H,26,28)/b20-17+
InChIKeyOJQVTUYTNITUAS-LVZFUZTISA-N
XLogP3.36
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[[5-[(5E)-5-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]-2-pyridinyl]amino]acetate with MolForge

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Related Compounds

(3E)-3-[4-[6-[[(1R,2R,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]methylamino]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-5-fluoro-1H-indol-2-one
CID 58926218
(3E)-3-[5,5-dimethyl-4-[6-[[(2S)-pyrrolidin-2-yl]methylamino]-3-pyridinyl]furan-2-ylidene]-5-fluoro-1H-indol-2-one
CID 58926080
(3E)-3-[4-(6-amino-3-pyridinyl)-5,5-dimethylfuran-2-ylidene]-5-fluoro-1H-indol-2-one
CID 129158319
methyl (2S)-2-[[4-[5-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]phenyl]methylamino]-3-hydroxypropanoate
CID 91599546
2-[4-[5-[5-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]-2-pyridinyl]piperazin-1-yl]acetic acid
CID 69446416
(3E)-3-[4-[6-[ethyl(2-hydroxyethyl)amino]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-5-fluoro-1H-indol-2-one
CID 58926120
(3E)-3-[5,5-dimethyl-4-[6-(3-propoxypropyl)-3-pyridinyl]furan-2-ylidene]-5-fluoro-1H-indol-2-one
CID 161347229
1-[5-[5-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]-2-pyridinyl]piperidine-4-carboxylic acid
CID 69449965
3-[4-[6-[2-[4-(2-aminoethyl)piperazin-1-yl]ethylamino]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-6-fluoro-1H-indol-2-one
CID 69450107
(3E)-5-fluoro-3-[4-[6-(3-hydroxypyrrolidin-1-yl)-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
CID 58926352
(2S)-2-[[5-[(5E)-5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]-2-pyridinyl]amino]-3-(1,3-thiazol-4-yl)propanoic acid
CID 58926011
methyl 3-[3-[5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]phenyl]propanoate
CID 69449539

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-[(5E)-5-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]-2-pyridinyl]amino]acetate?
The IUPAC name of methyl 2-[[5-[(5E)-5-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]-2-pyridinyl]amino]acetate (CID 58926301) is methyl 2-[[5-[(5E)-5-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]-2-pyridinyl]amino]acetate.
What is the SMILES notation for methyl 2-[[5-[(5E)-5-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]-2-pyridinyl]amino]acetate?
The canonical SMILES for methyl 2-[[5-[(5E)-5-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]-2-pyridinyl]amino]acetate is COC(=O)CNc1ccc(C2=C/C(=C3\C(=O)Nc4ccc(F)cc43)OC2(C)C)cn1.
What is the InChIKey of methyl 2-[[5-[(5E)-5-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]-2-pyridinyl]amino]acetate?
The InChIKey is OJQVTUYTNITUAS-LVZFUZTISA-N. The full InChI is InChI=1S/C22H20FN3O4/c1-22(2)15(12-4-7-18(24-10-12)25-11-19(27)29-3)9-17(30-22)20-14-8-13(23)5-6-16(14)26-21(20)28/h4-10H,11H2,1-3H3,(H,24,25)(H,26,28)/b20-17+.
What are the key properties of methyl 2-[[5-[(5E)-5-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]-2-pyridinyl]amino]acetate?
methyl 2-[[5-[(5E)-5-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]-2-pyridinyl]amino]acetate has a molecular weight of 409.42 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-[(5E)-5-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]-2-pyridinyl]amino]acetate is sourced from PubChem (CID 58926301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).