(3E)-6-fluoro-3-[4-[4-(3-hydroxypropyl)phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one

C23H22FNO3 — CID 24964170

IUPAC(3E)-6-fluoro-3-[4-[4-(3-hydroxypropyl)phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
SMILESCC1(C)O/C(=C2/C(=O)Nc3cc(F)ccc32)C=C1c1ccc(CCCO)cc1
InChIInChI=1S/C23H22FNO3/c1-23(2)18(15-7-5-14(6-8-15)4-3-11-26)13-20(28-23)21-17-10-9-16(24)12-19(17)25-22(21)27/h5-10,12-13,26H,3-4,11H2,1-2H3,(H,25,27)/b21-20+
InChIKeyKZSSTCYSFQDIIT-QZQOTICOSA-N
MW379.43 g/mol
LogP4.31
Rot. Bonds4

About (3E)-6-fluoro-3-[4-[4-(3-hydroxypropyl)phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one

(3E)-6-fluoro-3-[4-[4-(3-hydroxypropyl)phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one (PubChem CID 24964170) has the molecular formula C23H22FNO3 and a molecular weight of 379.43 g/mol. Its IUPAC name is (3E)-6-fluoro-3-[4-[4-(3-hydroxypropyl)phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-6-fluoro-3-[4-[4-(3-hydroxypropyl)phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
PubChem CID24964170
Molecular FormulaC23H22FNO3
Molecular Weight379.43 g/mol
Exact Mass379.16
IUPAC Name(3E)-6-fluoro-3-[4-[4-(3-hydroxypropyl)phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
SMILESCC1(C)O/C(=C2/C(=O)Nc3cc(F)ccc32)C=C1c1ccc(CCCO)cc1
InChIInChI=1S/C23H22FNO3/c1-23(2)18(15-7-5-14(6-8-15)4-3-11-26)13-20(28-23)21-17-10-9-16(24)12-19(17)25-22(21)27/h5-10,12-13,26H,3-4,11H2,1-2H3,(H,25,27)/b21-20+
InChIKeyKZSSTCYSFQDIIT-QZQOTICOSA-N
XLogP4.31
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.43
LogP ≤ 54.31
H-Bond Donors ≤ 52
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)-6-fluoro-3-[4-[4-(3-hydroxypropyl)phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one?
The IUPAC name of (3E)-6-fluoro-3-[4-[4-(3-hydroxypropyl)phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one (CID 24964170) is (3E)-6-fluoro-3-[4-[4-(3-hydroxypropyl)phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one.
What is the SMILES notation for (3E)-6-fluoro-3-[4-[4-(3-hydroxypropyl)phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one?
The canonical SMILES for (3E)-6-fluoro-3-[4-[4-(3-hydroxypropyl)phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one is CC1(C)O/C(=C2/C(=O)Nc3cc(F)ccc32)C=C1c1ccc(CCCO)cc1.
What is the InChIKey of (3E)-6-fluoro-3-[4-[4-(3-hydroxypropyl)phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one?
The InChIKey is KZSSTCYSFQDIIT-QZQOTICOSA-N. The full InChI is InChI=1S/C23H22FNO3/c1-23(2)18(15-7-5-14(6-8-15)4-3-11-26)13-20(28-23)21-17-10-9-16(24)12-19(17)25-22(21)27/h5-10,12-13,26H,3-4,11H2,1-2H3,(H,25,27)/b21-20+.
What are the key properties of (3E)-6-fluoro-3-[4-[4-(3-hydroxypropyl)phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one?
(3E)-6-fluoro-3-[4-[4-(3-hydroxypropyl)phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one has a molecular weight of 379.43 g/mol, XLogP of 4.31, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-6-fluoro-3-[4-[4-(3-hydroxypropyl)phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one is sourced from PubChem (CID 24964170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).