ethyl 3-[[4-[5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]benzoyl]amino]propanoate

C26H25FN2O5 — CID 69450680

IUPACethyl 3-[[4-[5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]benzoyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)c1ccc(C2=CC(=C3C(=O)Nc4cc(F)ccc43)OC2(C)C)cc1
InChIInChI=1S/C26H25FN2O5/c1-4-33-22(30)11-12-28-24(31)16-7-5-15(6-8-16)19-14-21(34-26(19,2)3)23-18-10-9-17(27)13-20(18)29-25(23)32/h5-10,13-14H,4,11-12H2,1-3H3,(H,28,31)(H,29,32)
InChIKeyDYXIYPOSENLGSZ-UHFFFAOYSA-N
MW464.49 g/mol
LogP4.06
Rot. Bonds6

About ethyl 3-[[4-[5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]benzoyl]amino]propanoate

ethyl 3-[[4-[5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]benzoyl]amino]propanoate (PubChem CID 69450680) has the molecular formula C26H25FN2O5 and a molecular weight of 464.49 g/mol. Its IUPAC name is ethyl 3-[[4-[5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]benzoyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[4-[5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]benzoyl]amino]propanoate
PubChem CID69450680
Molecular FormulaC26H25FN2O5
Molecular Weight464.49 g/mol
Exact Mass464.17
IUPAC Nameethyl 3-[[4-[5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]benzoyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)c1ccc(C2=CC(=C3C(=O)Nc4cc(F)ccc43)OC2(C)C)cc1
InChIInChI=1S/C26H25FN2O5/c1-4-33-22(30)11-12-28-24(31)16-7-5-15(6-8-16)19-14-21(34-26(19,2)3)23-18-10-9-17(27)13-20(18)29-25(23)32/h5-10,13-14H,4,11-12H2,1-3H3,(H,28,31)(H,29,32)
InChIKeyDYXIYPOSENLGSZ-UHFFFAOYSA-N
XLogP4.06
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.49
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 ethyl 3-[[4-[5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]benzoyl]amino]propanoate?
The IUPAC name of ethyl 3-[[4-[5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]benzoyl]amino]propanoate (CID 69450680) is ethyl 3-[[4-[5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]benzoyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[4-[5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]benzoyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[4-[5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]benzoyl]amino]propanoate is CCOC(=O)CCNC(=O)c1ccc(C2=CC(=C3C(=O)Nc4cc(F)ccc43)OC2(C)C)cc1.
What is the InChIKey of ethyl 3-[[4-[5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]benzoyl]amino]propanoate?
The InChIKey is DYXIYPOSENLGSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN2O5/c1-4-33-22(30)11-12-28-24(31)16-7-5-15(6-8-16)19-14-21(34-26(19,2)3)23-18-10-9-17(27)13-20(18)29-25(23)32/h5-10,13-14H,4,11-12H2,1-3H3,(H,28,31)(H,29,32).
What are the key properties of ethyl 3-[[4-[5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]benzoyl]amino]propanoate?
ethyl 3-[[4-[5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]benzoyl]amino]propanoate has a molecular weight of 464.49 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-[5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]benzoyl]amino]propanoate is sourced from PubChem (CID 69450680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).