(3E)-3-[5-[3-(diethylamino)propyl]-3,3-dimethyl-2-benzofuran-1-ylidene]-5-fluoro-1H-indol-2-one

C25H29FN2O2 — CID 46865319

IUPAC(3E)-3-[5-[3-(diethylamino)propyl]-3,3-dimethyl-2-benzofuran-1-ylidene]-5-fluoro-1H-indol-2-one
SMILESCCN(CC)CCCc1ccc2c(c1)C(C)(C)O/C2=C1/C(=O)Nc2ccc(F)cc21
InChIInChI=1S/C25H29FN2O2/c1-5-28(6-2)13-7-8-16-9-11-18-20(14-16)25(3,4)30-23(18)22-19-15-17(26)10-12-21(19)27-24(22)29/h9-12,14-15H,5-8,13H2,1-4H3,(H,27,29)/b23-22+
InChIKeyYRPDIGNOOMMAQU-GHVJWSGMSA-N
MW408.52 g/mol
LogP5.19
Rot. Bonds6

About (3E)-3-[5-[3-(diethylamino)propyl]-3,3-dimethyl-2-benzofuran-1-ylidene]-5-fluoro-1H-indol-2-one

(3E)-3-[5-[3-(diethylamino)propyl]-3,3-dimethyl-2-benzofuran-1-ylidene]-5-fluoro-1H-indol-2-one (PubChem CID 46865319) has the molecular formula C25H29FN2O2 and a molecular weight of 408.52 g/mol. Its IUPAC name is (3E)-3-[5-[3-(diethylamino)propyl]-3,3-dimethyl-2-benzofuran-1-ylidene]-5-fluoro-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-3-[5-[3-(diethylamino)propyl]-3,3-dimethyl-2-benzofuran-1-ylidene]-5-fluoro-1H-indol-2-one
PubChem CID46865319
Molecular FormulaC25H29FN2O2
Molecular Weight408.52 g/mol
Exact Mass408.22
IUPAC Name(3E)-3-[5-[3-(diethylamino)propyl]-3,3-dimethyl-2-benzofuran-1-ylidene]-5-fluoro-1H-indol-2-one
SMILESCCN(CC)CCCc1ccc2c(c1)C(C)(C)O/C2=C1/C(=O)Nc2ccc(F)cc21
InChIInChI=1S/C25H29FN2O2/c1-5-28(6-2)13-7-8-16-9-11-18-20(14-16)25(3,4)30-23(18)22-19-15-17(26)10-12-21(19)27-24(22)29/h9-12,14-15H,5-8,13H2,1-4H3,(H,27,29)/b23-22+
InChIKeyYRPDIGNOOMMAQU-GHVJWSGMSA-N
XLogP5.19
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.52
LogP ≤ 55.19
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 (3E)-3-[5-[3-(diethylamino)propyl]-3,3-dimethyl-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 (3E)-3-[5-[3-(diethylamino)propyl]-3,3-dimethyl-2-benzofuran-1-ylidene]-5-fluoro-1H-indol-2-one?
The IUPAC name of (3E)-3-[5-[3-(diethylamino)propyl]-3,3-dimethyl-2-benzofuran-1-ylidene]-5-fluoro-1H-indol-2-one (CID 46865319) is (3E)-3-[5-[3-(diethylamino)propyl]-3,3-dimethyl-2-benzofuran-1-ylidene]-5-fluoro-1H-indol-2-one.
What is the SMILES notation for (3E)-3-[5-[3-(diethylamino)propyl]-3,3-dimethyl-2-benzofuran-1-ylidene]-5-fluoro-1H-indol-2-one?
The canonical SMILES for (3E)-3-[5-[3-(diethylamino)propyl]-3,3-dimethyl-2-benzofuran-1-ylidene]-5-fluoro-1H-indol-2-one is CCN(CC)CCCc1ccc2c(c1)C(C)(C)O/C2=C1/C(=O)Nc2ccc(F)cc21.
What is the InChIKey of (3E)-3-[5-[3-(diethylamino)propyl]-3,3-dimethyl-2-benzofuran-1-ylidene]-5-fluoro-1H-indol-2-one?
The InChIKey is YRPDIGNOOMMAQU-GHVJWSGMSA-N. The full InChI is InChI=1S/C25H29FN2O2/c1-5-28(6-2)13-7-8-16-9-11-18-20(14-16)25(3,4)30-23(18)22-19-15-17(26)10-12-21(19)27-24(22)29/h9-12,14-15H,5-8,13H2,1-4H3,(H,27,29)/b23-22+.
What are the key properties of (3E)-3-[5-[3-(diethylamino)propyl]-3,3-dimethyl-2-benzofuran-1-ylidene]-5-fluoro-1H-indol-2-one?
(3E)-3-[5-[3-(diethylamino)propyl]-3,3-dimethyl-2-benzofuran-1-ylidene]-5-fluoro-1H-indol-2-one has a molecular weight of 408.52 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[5-[3-(diethylamino)propyl]-3,3-dimethyl-2-benzofuran-1-ylidene]-5-fluoro-1H-indol-2-one is sourced from PubChem (CID 46865319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).