(Z)-3-(5-fluoro-1H-indol-3-yl)-4-oxo-2-(3,4,5-trimethoxyphenyl)but-2-enamide

C21H19FN2O5 — CID 88939060

IUPAC(Z)-3-(5-fluoro-1H-indol-3-yl)-4-oxo-2-(3,4,5-trimethoxyphenyl)but-2-enamide
SMILESCOc1cc(/C(C(N)=O)=C(/C=O)c2c[nH]c3ccc(F)cc23)cc(OC)c1OC
InChIInChI=1S/C21H19FN2O5/c1-27-17-6-11(7-18(28-2)20(17)29-3)19(21(23)26)15(10-25)14-9-24-16-5-4-12(22)8-13(14)16/h4-10,24H,1-3H3,(H2,23,26)/b19-15+
InChIKeyREKLJISVRLOACD-XDJHFCHBSA-N
MW398.39 g/mol
LogP2.93
Rot. Bonds7

About (Z)-3-(5-fluoro-1H-indol-3-yl)-4-oxo-2-(3,4,5-trimethoxyphenyl)but-2-enamide

(Z)-3-(5-fluoro-1H-indol-3-yl)-4-oxo-2-(3,4,5-trimethoxyphenyl)but-2-enamide (PubChem CID 88939060) has the molecular formula C21H19FN2O5 and a molecular weight of 398.39 g/mol. Its IUPAC name is (Z)-3-(5-fluoro-1H-indol-3-yl)-4-oxo-2-(3,4,5-trimethoxyphenyl)but-2-enamide.

Molecular Properties

Compound Name(Z)-3-(5-fluoro-1H-indol-3-yl)-4-oxo-2-(3,4,5-trimethoxyphenyl)but-2-enamide
PubChem CID88939060
Molecular FormulaC21H19FN2O5
Molecular Weight398.39 g/mol
Exact Mass398.13
IUPAC Name(Z)-3-(5-fluoro-1H-indol-3-yl)-4-oxo-2-(3,4,5-trimethoxyphenyl)but-2-enamide
SMILESCOc1cc(/C(C(N)=O)=C(/C=O)c2c[nH]c3ccc(F)cc23)cc(OC)c1OC
InChIInChI=1S/C21H19FN2O5/c1-27-17-6-11(7-18(28-2)20(17)29-3)19(21(23)26)15(10-25)14-9-24-16-5-4-12(22)8-13(14)16/h4-10,24H,1-3H3,(H2,23,26)/b19-15+
InChIKeyREKLJISVRLOACD-XDJHFCHBSA-N
XLogP2.93
TPSA103.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (Z)-3-(5-fluoro-1H-indol-3-yl)-4-oxo-2-(3,4,5-trimethoxyphenyl)but-2-enamide 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 (Z)-3-(5-fluoro-1H-indol-3-yl)-4-oxo-2-(3,4,5-trimethoxyphenyl)but-2-enamide?
The IUPAC name of (Z)-3-(5-fluoro-1H-indol-3-yl)-4-oxo-2-(3,4,5-trimethoxyphenyl)but-2-enamide (CID 88939060) is (Z)-3-(5-fluoro-1H-indol-3-yl)-4-oxo-2-(3,4,5-trimethoxyphenyl)but-2-enamide.
What is the SMILES notation for (Z)-3-(5-fluoro-1H-indol-3-yl)-4-oxo-2-(3,4,5-trimethoxyphenyl)but-2-enamide?
The canonical SMILES for (Z)-3-(5-fluoro-1H-indol-3-yl)-4-oxo-2-(3,4,5-trimethoxyphenyl)but-2-enamide is COc1cc(/C(C(N)=O)=C(/C=O)c2c[nH]c3ccc(F)cc23)cc(OC)c1OC.
What is the InChIKey of (Z)-3-(5-fluoro-1H-indol-3-yl)-4-oxo-2-(3,4,5-trimethoxyphenyl)but-2-enamide?
The InChIKey is REKLJISVRLOACD-XDJHFCHBSA-N. The full InChI is InChI=1S/C21H19FN2O5/c1-27-17-6-11(7-18(28-2)20(17)29-3)19(21(23)26)15(10-25)14-9-24-16-5-4-12(22)8-13(14)16/h4-10,24H,1-3H3,(H2,23,26)/b19-15+.
What are the key properties of (Z)-3-(5-fluoro-1H-indol-3-yl)-4-oxo-2-(3,4,5-trimethoxyphenyl)but-2-enamide?
(Z)-3-(5-fluoro-1H-indol-3-yl)-4-oxo-2-(3,4,5-trimethoxyphenyl)but-2-enamide has a molecular weight of 398.39 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(5-fluoro-1H-indol-3-yl)-4-oxo-2-(3,4,5-trimethoxyphenyl)but-2-enamide is sourced from PubChem (CID 88939060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).