3-[5-(diethylaminomethyl)-3H-2-benzofuran-1-ylidene]-5-fluoro-1H-indol-2-one

C21H21FN2O2 — CID 68993441

IUPAC3-[5-(diethylaminomethyl)-3H-2-benzofuran-1-ylidene]-5-fluoro-1H-indol-2-one
SMILESCCN(CC)Cc1ccc2c(c1)COC2=C1C(=O)Nc2ccc(F)cc21
InChIInChI=1S/C21H21FN2O2/c1-3-24(4-2)11-13-5-7-16-14(9-13)12-26-20(16)19-17-10-15(22)6-8-18(17)23-21(19)25/h5-10H,3-4,11-12H2,1-2H3,(H,23,25)
InChIKeyMGVNBVYGEXQPKB-UHFFFAOYSA-N
MW352.41 g/mol
LogP4.02
Rot. Bonds4

About 3-[5-(diethylaminomethyl)-3H-2-benzofuran-1-ylidene]-5-fluoro-1H-indol-2-one

3-[5-(diethylaminomethyl)-3H-2-benzofuran-1-ylidene]-5-fluoro-1H-indol-2-one (PubChem CID 68993441) has the molecular formula C21H21FN2O2 and a molecular weight of 352.41 g/mol. Its IUPAC name is 3-[5-(diethylaminomethyl)-3H-2-benzofuran-1-ylidene]-5-fluoro-1H-indol-2-one.

Molecular Properties

Compound Name3-[5-(diethylaminomethyl)-3H-2-benzofuran-1-ylidene]-5-fluoro-1H-indol-2-one
PubChem CID68993441
Molecular FormulaC21H21FN2O2
Molecular Weight352.41 g/mol
Exact Mass352.16
IUPAC Name3-[5-(diethylaminomethyl)-3H-2-benzofuran-1-ylidene]-5-fluoro-1H-indol-2-one
SMILESCCN(CC)Cc1ccc2c(c1)COC2=C1C(=O)Nc2ccc(F)cc21
InChIInChI=1S/C21H21FN2O2/c1-3-24(4-2)11-13-5-7-16-14(9-13)12-26-20(16)19-17-10-15(22)6-8-18(17)23-21(19)25/h5-10H,3-4,11-12H2,1-2H3,(H,23,25)
InChIKeyMGVNBVYGEXQPKB-UHFFFAOYSA-N
XLogP4.02
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(2-cyclopentylacetyl)amino]phenyl]-5-(methoxymethyl)-1,3-dihydroisoindole-2-carboxamide
CID 57510519
3-(3,5-Dimethyl-phenyl)-7-methyl-4-(1-methyl-piperidin-3-ylmethoxy)-1H-quinolin-2-one
CID 44322502
3-(3,5-dimethylphenyl)-7-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]-1H-quinolin-2-one
CID 44322150
(4-Anilinopiperidin-1-yl)-(1,3-dihydro-2-benzofuran-5-yl)methanone
CID 49263402
(3Z)-3-(3H-2-benzofuran-1-ylidene)-1H-indol-2-one
CID 22061483
N-(1,3-dihydro-2-benzofuran-5-ylmethyl)-3,3-dimethyl-2-oxo-1H-indole-5-carboxamide
CID 127617039
(3E)-5-fluoro-3-[5-(3-piperidin-1-ylpropylamino)-3H-2-benzofuran-1-ylidene]-1H-indol-2-one
CID 9978739
(3E)-3-[5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethylamino]-3H-2-benzofuran-1-ylidene]-5-fluoro-1H-indol-2-one
CID 9979705
(3E)-6-fluoro-3-[5-(methylamino)-3H-2-benzofuran-1-ylidene]-1H-indol-2-one
CID 9994700
(3E)-3-[5-[2-(4-fluoropiperidin-1-yl)ethylamino]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one
CID 10023494
(3E)-5-fluoro-3-[5-[methyl(2-morpholin-4-ylethyl)amino]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one
CID 10024479
(3E)-6-fluoro-3-[5-(2-hydroxyethylamino)-3H-2-benzofuran-1-ylidene]-1H-indol-2-one
CID 10245816

Frequently Asked Questions

What is the IUPAC name of 3-[5-(diethylaminomethyl)-3H-2-benzofuran-1-ylidene]-5-fluoro-1H-indol-2-one?
The IUPAC name of 3-[5-(diethylaminomethyl)-3H-2-benzofuran-1-ylidene]-5-fluoro-1H-indol-2-one (CID 68993441) is 3-[5-(diethylaminomethyl)-3H-2-benzofuran-1-ylidene]-5-fluoro-1H-indol-2-one.
What is the SMILES notation for 3-[5-(diethylaminomethyl)-3H-2-benzofuran-1-ylidene]-5-fluoro-1H-indol-2-one?
The canonical SMILES for 3-[5-(diethylaminomethyl)-3H-2-benzofuran-1-ylidene]-5-fluoro-1H-indol-2-one is CCN(CC)Cc1ccc2c(c1)COC2=C1C(=O)Nc2ccc(F)cc21.
What is the InChIKey of 3-[5-(diethylaminomethyl)-3H-2-benzofuran-1-ylidene]-5-fluoro-1H-indol-2-one?
The InChIKey is MGVNBVYGEXQPKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O2/c1-3-24(4-2)11-13-5-7-16-14(9-13)12-26-20(16)19-17-10-15(22)6-8-18(17)23-21(19)25/h5-10H,3-4,11-12H2,1-2H3,(H,23,25).
What are the key properties of 3-[5-(diethylaminomethyl)-3H-2-benzofuran-1-ylidene]-5-fluoro-1H-indol-2-one?
3-[5-(diethylaminomethyl)-3H-2-benzofuran-1-ylidene]-5-fluoro-1H-indol-2-one has a molecular weight of 352.41 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(diethylaminomethyl)-3H-2-benzofuran-1-ylidene]-5-fluoro-1H-indol-2-one is sourced from PubChem (CID 68993441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).