methyl 3-[3-[5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]phenyl]propanoate

C24H22FNO4 — CID 69449539

IUPACmethyl 3-[3-[5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]phenyl]propanoate
SMILESCOC(=O)CCc1cccc(C2=CC(=C3C(=O)Nc4cc(F)ccc43)OC2(C)C)c1
InChIInChI=1S/C24H22FNO4/c1-24(2)18(15-6-4-5-14(11-15)7-10-21(27)29-3)13-20(30-24)22-17-9-8-16(25)12-19(17)26-23(22)28/h4-6,8-9,11-13H,7,10H2,1-3H3,(H,26,28)
InChIKeyXYQCNKNKNCILFP-UHFFFAOYSA-N
MW407.44 g/mol
LogP4.49
Rot. Bonds4

About methyl 3-[3-[5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]phenyl]propanoate

methyl 3-[3-[5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]phenyl]propanoate (PubChem CID 69449539) has the molecular formula C24H22FNO4 and a molecular weight of 407.44 g/mol. Its IUPAC name is methyl 3-[3-[5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-[5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]phenyl]propanoate
PubChem CID69449539
Molecular FormulaC24H22FNO4
Molecular Weight407.44 g/mol
Exact Mass407.15
IUPAC Namemethyl 3-[3-[5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]phenyl]propanoate
SMILESCOC(=O)CCc1cccc(C2=CC(=C3C(=O)Nc4cc(F)ccc43)OC2(C)C)c1
InChIInChI=1S/C24H22FNO4/c1-24(2)18(15-6-4-5-14(11-15)7-10-21(27)29-3)13-20(30-24)22-17-9-8-16(25)12-19(17)26-23(22)28/h4-6,8-9,11-13H,7,10H2,1-3H3,(H,26,28)
InChIKeyXYQCNKNKNCILFP-UHFFFAOYSA-N
XLogP4.49
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-[3-[5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]phenyl]propanoate with MolForge

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Related Compounds

methyl 3-[(5E)-5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]benzoate
CID 58926190
2-[4-[(5E)-5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]phenyl]acetic acid
CID 58926197
(3E)-6-fluoro-3-[4-[4-(methoxymethyl)phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
CID 58926361
3-[4-[4-[(dimethylamino)methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-6-fluoro-1H-indol-2-one
CID 69451046
6-fluoro-3-[4-[4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
CID 69451466
4-[(5E)-5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]-N-(2-methoxyethyl)-N-methylbenzamide
CID 58926418
methyl 2-[[5-[(5E)-5-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]-2-pyridinyl]amino]acetate
CID 58926301
methyl (2S)-2-[[4-[5-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]phenyl]methylamino]-3-hydroxypropanoate
CID 91599546
(3E)-3-(5,5-dimethyl-4-quinolin-6-ylfuran-2-ylidene)-6-fluoro-1H-indol-2-one
CID 58926432
(3E)-3-[4-[2-[bis(2-methoxyethyl)amino]-4-pyridinyl]-5,5-dimethylfuran-2-ylidene]-6-fluoro-1H-indol-2-one
CID 58926028
3-[5,5-dimethyl-4-[4-(piperazin-1-ylmethyl)phenyl]furan-2-ylidene]-6-fluoro-1H-indol-2-one
CID 123838875
4-[5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]-N-(oxan-4-yl)benzamide
CID 69449358

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]phenyl]propanoate?
The IUPAC name of methyl 3-[3-[5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]phenyl]propanoate (CID 69449539) is methyl 3-[3-[5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]phenyl]propanoate.
What is the SMILES notation for methyl 3-[3-[5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]phenyl]propanoate?
The canonical SMILES for methyl 3-[3-[5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]phenyl]propanoate is COC(=O)CCc1cccc(C2=CC(=C3C(=O)Nc4cc(F)ccc43)OC2(C)C)c1.
What is the InChIKey of methyl 3-[3-[5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]phenyl]propanoate?
The InChIKey is XYQCNKNKNCILFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FNO4/c1-24(2)18(15-6-4-5-14(11-15)7-10-21(27)29-3)13-20(30-24)22-17-9-8-16(25)12-19(17)26-23(22)28/h4-6,8-9,11-13H,7,10H2,1-3H3,(H,26,28).
What are the key properties of methyl 3-[3-[5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]phenyl]propanoate?
methyl 3-[3-[5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]phenyl]propanoate has a molecular weight of 407.44 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]phenyl]propanoate is sourced from PubChem (CID 69449539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).