(2E)-2-[(1-ethylindol-5-yl)methylidene]-7-fluoro-3,4-dihydronaphthalen-1-one

C21H18FNO — CID 129056682

IUPAC(2E)-2-[(1-ethylindol-5-yl)methylidene]-7-fluoro-3,4-dihydronaphthalen-1-one
SMILESCCn1ccc2cc(/C=C3\CCc4ccc(F)cc4C3=O)ccc21
InChIInChI=1S/C21H18FNO/c1-2-23-10-9-16-11-14(3-8-20(16)23)12-17-5-4-15-6-7-18(22)13-19(15)21(17)24/h3,6-13H,2,4-5H2,1H3/b17-12+
InChIKeyOGSSWWCGBSQXTJ-SFQUDFHCSA-N
MW319.38 g/mol
LogP5.01
Rot. Bonds2

About (2E)-2-[(1-ethylindol-5-yl)methylidene]-7-fluoro-3,4-dihydronaphthalen-1-one

(2E)-2-[(1-ethylindol-5-yl)methylidene]-7-fluoro-3,4-dihydronaphthalen-1-one (PubChem CID 129056682) has the molecular formula C21H18FNO and a molecular weight of 319.38 g/mol. Its IUPAC name is (2E)-2-[(1-ethylindol-5-yl)methylidene]-7-fluoro-3,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name(2E)-2-[(1-ethylindol-5-yl)methylidene]-7-fluoro-3,4-dihydronaphthalen-1-one
PubChem CID129056682
Molecular FormulaC21H18FNO
Molecular Weight319.38 g/mol
Exact Mass319.14
IUPAC Name(2E)-2-[(1-ethylindol-5-yl)methylidene]-7-fluoro-3,4-dihydronaphthalen-1-one
SMILESCCn1ccc2cc(/C=C3\CCc4ccc(F)cc4C3=O)ccc21
InChIInChI=1S/C21H18FNO/c1-2-23-10-9-16-11-14(3-8-20(16)23)12-17-5-4-15-6-7-18(22)13-19(15)21(17)24/h3,6-13H,2,4-5H2,1H3/b17-12+
InChIKeyOGSSWWCGBSQXTJ-SFQUDFHCSA-N
XLogP5.01
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.38
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2E)-2-[(1-ethylindol-5-yl)methylidene]-7-fluoro-3,4-dihydronaphthalen-1-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 (2E)-2-[(1-ethylindol-5-yl)methylidene]-7-fluoro-3,4-dihydronaphthalen-1-one?
The IUPAC name of (2E)-2-[(1-ethylindol-5-yl)methylidene]-7-fluoro-3,4-dihydronaphthalen-1-one (CID 129056682) is (2E)-2-[(1-ethylindol-5-yl)methylidene]-7-fluoro-3,4-dihydronaphthalen-1-one.
What is the SMILES notation for (2E)-2-[(1-ethylindol-5-yl)methylidene]-7-fluoro-3,4-dihydronaphthalen-1-one?
The canonical SMILES for (2E)-2-[(1-ethylindol-5-yl)methylidene]-7-fluoro-3,4-dihydronaphthalen-1-one is CCn1ccc2cc(/C=C3\CCc4ccc(F)cc4C3=O)ccc21.
What is the InChIKey of (2E)-2-[(1-ethylindol-5-yl)methylidene]-7-fluoro-3,4-dihydronaphthalen-1-one?
The InChIKey is OGSSWWCGBSQXTJ-SFQUDFHCSA-N. The full InChI is InChI=1S/C21H18FNO/c1-2-23-10-9-16-11-14(3-8-20(16)23)12-17-5-4-15-6-7-18(22)13-19(15)21(17)24/h3,6-13H,2,4-5H2,1H3/b17-12+.
What are the key properties of (2E)-2-[(1-ethylindol-5-yl)methylidene]-7-fluoro-3,4-dihydronaphthalen-1-one?
(2E)-2-[(1-ethylindol-5-yl)methylidene]-7-fluoro-3,4-dihydronaphthalen-1-one has a molecular weight of 319.38 g/mol, XLogP of 5.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(1-ethylindol-5-yl)methylidene]-7-fluoro-3,4-dihydronaphthalen-1-one is sourced from PubChem (CID 129056682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).