(3E)-3-[(E)-2-oxo-4-(3,4,5-trimethoxyphenyl)but-3-enylidene]-1H-indol-2-one

C21H19NO5 — CID 118314797

IUPAC(3E)-3-[(E)-2-oxo-4-(3,4,5-trimethoxyphenyl)but-3-enylidene]-1H-indol-2-one
SMILESCOc1cc(/C=C/C(=O)/C=C2/C(=O)Nc3ccccc32)cc(OC)c1OC
InChIInChI=1S/C21H19NO5/c1-25-18-10-13(11-19(26-2)20(18)27-3)8-9-14(23)12-16-15-6-4-5-7-17(15)22-21(16)24/h4-12H,1-3H3,(H,22,24)/b9-8+,16-12+
InChIKeyFWWMDDIYYWFOOO-LFZNACJFSA-N
MW365.39 g/mol
LogP3.33
Rot. Bonds6

About (3E)-3-[(E)-2-oxo-4-(3,4,5-trimethoxyphenyl)but-3-enylidene]-1H-indol-2-one

(3E)-3-[(E)-2-oxo-4-(3,4,5-trimethoxyphenyl)but-3-enylidene]-1H-indol-2-one (PubChem CID 118314797) has the molecular formula C21H19NO5 and a molecular weight of 365.39 g/mol. Its IUPAC name is (3E)-3-[(E)-2-oxo-4-(3,4,5-trimethoxyphenyl)but-3-enylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-3-[(E)-2-oxo-4-(3,4,5-trimethoxyphenyl)but-3-enylidene]-1H-indol-2-one
PubChem CID118314797
Molecular FormulaC21H19NO5
Molecular Weight365.39 g/mol
Exact Mass365.13
IUPAC Name(3E)-3-[(E)-2-oxo-4-(3,4,5-trimethoxyphenyl)but-3-enylidene]-1H-indol-2-one
SMILESCOc1cc(/C=C/C(=O)/C=C2/C(=O)Nc3ccccc32)cc(OC)c1OC
InChIInChI=1S/C21H19NO5/c1-25-18-10-13(11-19(26-2)20(18)27-3)8-9-14(23)12-16-15-6-4-5-7-17(15)22-21(16)24/h4-12H,1-3H3,(H,22,24)/b9-8+,16-12+
InChIKeyFWWMDDIYYWFOOO-LFZNACJFSA-N
XLogP3.33
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3E)-3-[(E)-2-oxo-4-(3,4,5-trimethoxyphenyl)but-3-enylidene]-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

Related Compounds

(3E)-3-[(E)-4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-enylidene]-1H-indol-2-one
CID 74221213
3-[4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-enylidene]-1H-indol-2-one
CID 123982841
(3E)-5-chloro-3-[(E)-2-oxo-4-(3,4,5-trimethoxyphenyl)but-3-enylidene]-1H-indol-2-one
CID 74221211
(3Z)-3-[(3E)-2-oxo-3-(2-oxo-1H-indol-3-ylidene)propylidene]-1H-indol-2-one
CID 6289582
(3Z)-3-[(3Z)-2-oxo-3-(2-oxo-1H-indol-3-ylidene)propylidene]-1H-indol-2-one
CID 5378858
(3Z)-3-[2-(3,4-dimethoxyphenyl)-2-oxoethylidene]-1H-indol-2-one
CID 947880
(1E,4E,6E)-5-hydroxy-1,7-bis(3,4,5-trimethoxyphenyl)hepta-1,4,6-trien-3-one
CID 137360965
(3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-1H-indol-2-one
CID 727477
3-[(4-hydroxy-3-methoxyphenyl)methylidene]-1H-indol-2-one
CID 3486422
(3Z)-3-[(3,4,5-trimethoxyphenyl)methylidenehydrazinylidene]-1H-indol-2-one
CID 135674247
(1E,4E)-1-anilino-1-methylsulfanyl-5-(3,4,5-trimethoxyphenyl)penta-1,4-dien-3-one
CID 71682375
(3E)-5-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]-1H-indol-2-one
CID 92962049

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(E)-2-oxo-4-(3,4,5-trimethoxyphenyl)but-3-enylidene]-1H-indol-2-one?
The IUPAC name of (3E)-3-[(E)-2-oxo-4-(3,4,5-trimethoxyphenyl)but-3-enylidene]-1H-indol-2-one (CID 118314797) is (3E)-3-[(E)-2-oxo-4-(3,4,5-trimethoxyphenyl)but-3-enylidene]-1H-indol-2-one.
What is the SMILES notation for (3E)-3-[(E)-2-oxo-4-(3,4,5-trimethoxyphenyl)but-3-enylidene]-1H-indol-2-one?
The canonical SMILES for (3E)-3-[(E)-2-oxo-4-(3,4,5-trimethoxyphenyl)but-3-enylidene]-1H-indol-2-one is COc1cc(/C=C/C(=O)/C=C2/C(=O)Nc3ccccc32)cc(OC)c1OC.
What is the InChIKey of (3E)-3-[(E)-2-oxo-4-(3,4,5-trimethoxyphenyl)but-3-enylidene]-1H-indol-2-one?
The InChIKey is FWWMDDIYYWFOOO-LFZNACJFSA-N. The full InChI is InChI=1S/C21H19NO5/c1-25-18-10-13(11-19(26-2)20(18)27-3)8-9-14(23)12-16-15-6-4-5-7-17(15)22-21(16)24/h4-12H,1-3H3,(H,22,24)/b9-8+,16-12+.
What are the key properties of (3E)-3-[(E)-2-oxo-4-(3,4,5-trimethoxyphenyl)but-3-enylidene]-1H-indol-2-one?
(3E)-3-[(E)-2-oxo-4-(3,4,5-trimethoxyphenyl)but-3-enylidene]-1H-indol-2-one has a molecular weight of 365.39 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(E)-2-oxo-4-(3,4,5-trimethoxyphenyl)but-3-enylidene]-1H-indol-2-one is sourced from PubChem (CID 118314797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).