(3E)-3-[3-(1,3-benzodioxol-5-yl)-2H-furan-5-ylidene]-6-fluoro-1H-indol-2-one

C19H12FNO4 — CID 58926387

IUPAC(3E)-3-[3-(1,3-benzodioxol-5-yl)-2H-furan-5-ylidene]-6-fluoro-1H-indol-2-one
SMILESO=C1Nc2cc(F)ccc2/C1=C1/C=C(c2ccc3c(c2)OCO3)CO1
InChIInChI=1S/C19H12FNO4/c20-12-2-3-13-14(7-12)21-19(22)18(13)17-6-11(8-23-17)10-1-4-15-16(5-10)25-9-24-15/h1-7H,8-9H2,(H,21,22)/b18-17+
InChIKeyNLTAJNGKJQQKET-ISLYRVAYSA-N
MW337.31 g/mol
LogP3.33
Rot. Bonds1

About (3E)-3-[3-(1,3-benzodioxol-5-yl)-2H-furan-5-ylidene]-6-fluoro-1H-indol-2-one

(3E)-3-[3-(1,3-benzodioxol-5-yl)-2H-furan-5-ylidene]-6-fluoro-1H-indol-2-one (PubChem CID 58926387) has the molecular formula C19H12FNO4 and a molecular weight of 337.31 g/mol. Its IUPAC name is (3E)-3-[3-(1,3-benzodioxol-5-yl)-2H-furan-5-ylidene]-6-fluoro-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-3-[3-(1,3-benzodioxol-5-yl)-2H-furan-5-ylidene]-6-fluoro-1H-indol-2-one
PubChem CID58926387
Molecular FormulaC19H12FNO4
Molecular Weight337.31 g/mol
Exact Mass337.08
IUPAC Name(3E)-3-[3-(1,3-benzodioxol-5-yl)-2H-furan-5-ylidene]-6-fluoro-1H-indol-2-one
SMILESO=C1Nc2cc(F)ccc2/C1=C1/C=C(c2ccc3c(c2)OCO3)CO1
InChIInChI=1S/C19H12FNO4/c20-12-2-3-13-14(7-12)21-19(22)18(13)17-6-11(8-23-17)10-1-4-15-16(5-10)25-9-24-15/h1-7H,8-9H2,(H,21,22)/b18-17+
InChIKeyNLTAJNGKJQQKET-ISLYRVAYSA-N
XLogP3.33
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.31
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(1,3-benzodioxol-5-yl)-2H-furan-5-ylidene]-6-fluoro-1H-indol-2-one
CID 69449557
N-[4-[(5E)-5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2H-furan-3-yl]phenyl]methanesulfonamide
CID 58926088
CID 147616014
CID 147616014
(3E)-3-(3-bromo-2H-furan-5-ylidene)-6-fluoro-1H-indol-2-one
CID 58926075
(3E)-3-[3-(1-benzothiophen-3-yl)-2H-furan-5-ylidene]-6-fluoro-1H-indol-2-one
CID 58926121
6-fluoro-3-[3-[2-methoxyethyl(methyl)amino]-2H-furan-5-ylidene]-1H-indol-2-one
CID 69420324
3-[4-[4-[(dimethylamino)methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-6-fluoro-1H-indol-2-one
CID 69451046
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-[3-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-2H-furan-5-ylidene]-1H-indol-2-one
CID 24964165
4-[(5E)-5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]benzaldehyde
CID 58926440
(3E)-6-fluoro-3-[4-[4-(methoxymethyl)phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
CID 58926361
(1E)-1-(6-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-carboxylic acid
CID 58586290

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[3-(1,3-benzodioxol-5-yl)-2H-furan-5-ylidene]-6-fluoro-1H-indol-2-one?
The IUPAC name of (3E)-3-[3-(1,3-benzodioxol-5-yl)-2H-furan-5-ylidene]-6-fluoro-1H-indol-2-one (CID 58926387) is (3E)-3-[3-(1,3-benzodioxol-5-yl)-2H-furan-5-ylidene]-6-fluoro-1H-indol-2-one.
What is the SMILES notation for (3E)-3-[3-(1,3-benzodioxol-5-yl)-2H-furan-5-ylidene]-6-fluoro-1H-indol-2-one?
The canonical SMILES for (3E)-3-[3-(1,3-benzodioxol-5-yl)-2H-furan-5-ylidene]-6-fluoro-1H-indol-2-one is O=C1Nc2cc(F)ccc2/C1=C1/C=C(c2ccc3c(c2)OCO3)CO1.
What is the InChIKey of (3E)-3-[3-(1,3-benzodioxol-5-yl)-2H-furan-5-ylidene]-6-fluoro-1H-indol-2-one?
The InChIKey is NLTAJNGKJQQKET-ISLYRVAYSA-N. The full InChI is InChI=1S/C19H12FNO4/c20-12-2-3-13-14(7-12)21-19(22)18(13)17-6-11(8-23-17)10-1-4-15-16(5-10)25-9-24-15/h1-7H,8-9H2,(H,21,22)/b18-17+.
What are the key properties of (3E)-3-[3-(1,3-benzodioxol-5-yl)-2H-furan-5-ylidene]-6-fluoro-1H-indol-2-one?
(3E)-3-[3-(1,3-benzodioxol-5-yl)-2H-furan-5-ylidene]-6-fluoro-1H-indol-2-one has a molecular weight of 337.31 g/mol, XLogP of 3.33, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[3-(1,3-benzodioxol-5-yl)-2H-furan-5-ylidene]-6-fluoro-1H-indol-2-one is sourced from PubChem (CID 58926387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).