(E)-4-(4-fluorophenyl)-1-(1-methylindol-3-yl)but-3-en-2-one

C19H16FNO — CID 162400829

IUPAC(E)-4-(4-fluorophenyl)-1-(1-methylindol-3-yl)but-3-en-2-one
SMILESCn1cc(CC(=O)/C=C/c2ccc(F)cc2)c2ccccc21
InChIInChI=1S/C19H16FNO/c1-21-13-15(18-4-2-3-5-19(18)21)12-17(22)11-8-14-6-9-16(20)10-7-14/h2-11,13H,12H2,1H3/b11-8+
InChIKeyZPGJORWPLFQKMD-DHZHZOJOSA-N
MW293.34 g/mol
LogP4.14
Rot. Bonds4

About (E)-4-(4-fluorophenyl)-1-(1-methylindol-3-yl)but-3-en-2-one

(E)-4-(4-fluorophenyl)-1-(1-methylindol-3-yl)but-3-en-2-one (PubChem CID 162400829) has the molecular formula C19H16FNO and a molecular weight of 293.34 g/mol. Its IUPAC name is (E)-4-(4-fluorophenyl)-1-(1-methylindol-3-yl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(4-fluorophenyl)-1-(1-methylindol-3-yl)but-3-en-2-one
PubChem CID162400829
Molecular FormulaC19H16FNO
Molecular Weight293.34 g/mol
Exact Mass293.12
IUPAC Name(E)-4-(4-fluorophenyl)-1-(1-methylindol-3-yl)but-3-en-2-one
SMILESCn1cc(CC(=O)/C=C/c2ccc(F)cc2)c2ccccc21
InChIInChI=1S/C19H16FNO/c1-21-13-15(18-4-2-3-5-19(18)21)12-17(22)11-8-14-6-9-16(20)10-7-14/h2-11,13H,12H2,1H3/b11-8+
InChIKeyZPGJORWPLFQKMD-DHZHZOJOSA-N
XLogP4.14
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-4-(4-fluorophenyl)-1-(1-methylindol-3-yl)but-3-en-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

Related Compounds

Jwh 018
CID 10382701
(1-Butyl-1H-indol-3-yl)-1-naphthalenylmethanone
CID 10471670
Xlr 11
CID 57501498
Jwh 015
CID 4273754
Jwh 122
CID 44466638
(4-Ethyl-1-naphthalenyl)(1-pentyl-1H-indol-3-yl)methanone
CID 45270396
AM 2201
CID 53393997
(1-pentyl-1H-indol-3-yl)(2,2,3,3-tetramethylcyclopropyl)methanone
CID 44626619
AM-694
CID 9889172
Jwh 307
CID 16049783
Jwh 203
CID 44397500
AM-1220, (+-)-
CID 9929889

Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-fluorophenyl)-1-(1-methylindol-3-yl)but-3-en-2-one?
The IUPAC name of (E)-4-(4-fluorophenyl)-1-(1-methylindol-3-yl)but-3-en-2-one (CID 162400829) is (E)-4-(4-fluorophenyl)-1-(1-methylindol-3-yl)but-3-en-2-one.
What is the SMILES notation for (E)-4-(4-fluorophenyl)-1-(1-methylindol-3-yl)but-3-en-2-one?
The canonical SMILES for (E)-4-(4-fluorophenyl)-1-(1-methylindol-3-yl)but-3-en-2-one is Cn1cc(CC(=O)/C=C/c2ccc(F)cc2)c2ccccc21.
What is the InChIKey of (E)-4-(4-fluorophenyl)-1-(1-methylindol-3-yl)but-3-en-2-one?
The InChIKey is ZPGJORWPLFQKMD-DHZHZOJOSA-N. The full InChI is InChI=1S/C19H16FNO/c1-21-13-15(18-4-2-3-5-19(18)21)12-17(22)11-8-14-6-9-16(20)10-7-14/h2-11,13H,12H2,1H3/b11-8+.
What are the key properties of (E)-4-(4-fluorophenyl)-1-(1-methylindol-3-yl)but-3-en-2-one?
(E)-4-(4-fluorophenyl)-1-(1-methylindol-3-yl)but-3-en-2-one has a molecular weight of 293.34 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-fluorophenyl)-1-(1-methylindol-3-yl)but-3-en-2-one is sourced from PubChem (CID 162400829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).