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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).