5-fluoro-3-[5-[2-(oxan-4-ylamino)ethyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one

C23H23FN2O3 — CID 68997458

IUPAC5-fluoro-3-[5-[2-(oxan-4-ylamino)ethyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one
SMILESO=C1Nc2ccc(F)cc2C1=C1OCc2cc(CCNC3CCOCC3)ccc21
InChIInChI=1S/C23H23FN2O3/c24-16-2-4-20-19(12-16)21(23(27)26-20)22-18-3-1-14(11-15(18)13-29-22)5-8-25-17-6-9-28-10-7-17/h1-4,11-12,17,25H,5-10,13H2,(H,26,27)
InChIKeyJMPPMIXNLJXTJD-UHFFFAOYSA-N
MW394.45 g/mol
LogP3.49
Rot. Bonds4

About 5-fluoro-3-[5-[2-(oxan-4-ylamino)ethyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one

5-fluoro-3-[5-[2-(oxan-4-ylamino)ethyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one (PubChem CID 68997458) has the molecular formula C23H23FN2O3 and a molecular weight of 394.45 g/mol. Its IUPAC name is 5-fluoro-3-[5-[2-(oxan-4-ylamino)ethyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one.

Molecular Properties

Compound Name5-fluoro-3-[5-[2-(oxan-4-ylamino)ethyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one
PubChem CID68997458
Molecular FormulaC23H23FN2O3
Molecular Weight394.45 g/mol
Exact Mass394.17
IUPAC Name5-fluoro-3-[5-[2-(oxan-4-ylamino)ethyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one
SMILESO=C1Nc2ccc(F)cc2C1=C1OCc2cc(CCNC3CCOCC3)ccc21
InChIInChI=1S/C23H23FN2O3/c24-16-2-4-20-19(12-16)21(23(27)26-20)22-18-3-1-14(11-15(18)13-29-22)5-8-25-17-6-9-28-10-7-17/h1-4,11-12,17,25H,5-10,13H2,(H,26,27)
InChIKeyJMPPMIXNLJXTJD-UHFFFAOYSA-N
XLogP3.49
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-[5-[2-(oxan-4-ylamino)ethyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one?
The IUPAC name of 5-fluoro-3-[5-[2-(oxan-4-ylamino)ethyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one (CID 68997458) is 5-fluoro-3-[5-[2-(oxan-4-ylamino)ethyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one.
What is the SMILES notation for 5-fluoro-3-[5-[2-(oxan-4-ylamino)ethyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one?
The canonical SMILES for 5-fluoro-3-[5-[2-(oxan-4-ylamino)ethyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one is O=C1Nc2ccc(F)cc2C1=C1OCc2cc(CCNC3CCOCC3)ccc21.
What is the InChIKey of 5-fluoro-3-[5-[2-(oxan-4-ylamino)ethyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one?
The InChIKey is JMPPMIXNLJXTJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O3/c24-16-2-4-20-19(12-16)21(23(27)26-20)22-18-3-1-14(11-15(18)13-29-22)5-8-25-17-6-9-28-10-7-17/h1-4,11-12,17,25H,5-10,13H2,(H,26,27).
What are the key properties of 5-fluoro-3-[5-[2-(oxan-4-ylamino)ethyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one?
5-fluoro-3-[5-[2-(oxan-4-ylamino)ethyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one has a molecular weight of 394.45 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-[5-[2-(oxan-4-ylamino)ethyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one is sourced from PubChem (CID 68997458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).