(4E)-1-butyl-4-[(1,2-dimethylindol-3-yl)methylidene]-2-methylpyrazolidine-3,5-dione

C19H23N3O2 — CID 166973032

IUPAC(4E)-1-butyl-4-[(1,2-dimethylindol-3-yl)methylidene]-2-methylpyrazolidine-3,5-dione
SMILESCCCCN1C(=O)/C(=C/c2c(C)n(C)c3ccccc23)C(=O)N1C
InChIInChI=1S/C19H23N3O2/c1-5-6-11-22-19(24)16(18(23)21(22)4)12-15-13(2)20(3)17-10-8-7-9-14(15)17/h7-10,12H,5-6,11H2,1-4H3/b16-12+
InChIKeyYYIUQTHXBPKXKH-FOWTUZBSSA-N
MW325.41 g/mol
LogP2.89
Rot. Bonds4

About (4E)-1-butyl-4-[(1,2-dimethylindol-3-yl)methylidene]-2-methylpyrazolidine-3,5-dione

(4E)-1-butyl-4-[(1,2-dimethylindol-3-yl)methylidene]-2-methylpyrazolidine-3,5-dione (PubChem CID 166973032) has the molecular formula C19H23N3O2 and a molecular weight of 325.41 g/mol. Its IUPAC name is (4E)-1-butyl-4-[(1,2-dimethylindol-3-yl)methylidene]-2-methylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4E)-1-butyl-4-[(1,2-dimethylindol-3-yl)methylidene]-2-methylpyrazolidine-3,5-dione
PubChem CID166973032
Molecular FormulaC19H23N3O2
Molecular Weight325.41 g/mol
Exact Mass325.18
IUPAC Name(4E)-1-butyl-4-[(1,2-dimethylindol-3-yl)methylidene]-2-methylpyrazolidine-3,5-dione
SMILESCCCCN1C(=O)/C(=C/c2c(C)n(C)c3ccccc23)C(=O)N1C
InChIInChI=1S/C19H23N3O2/c1-5-6-11-22-19(24)16(18(23)21(22)4)12-15-13(2)20(3)17-10-8-7-9-14(15)17/h7-10,12H,5-6,11H2,1-4H3/b16-12+
InChIKeyYYIUQTHXBPKXKH-FOWTUZBSSA-N
XLogP2.89
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_D(46)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (4E)-1-butyl-4-[(1,2-dimethylindol-3-yl)methylidene]-2-methylpyrazolidine-3,5-dione 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

(4Z)-1-butyl-4-[[1-(2-methoxyethyl)indol-3-yl]methylidene]-2-methylpyrazolidine-3,5-dione
CID 166973025
5-[(1,2-dimethylindol-3-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91213032
5-[(1,2-dimethylindol-3-yl)methylidene]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione
CID 1336125
ethyl 2-[(5Z)-5-[(1,2-dimethylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 6067220
(5E)-5-[(1,2-dimethylindol-3-yl)methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126336393
(5Z)-5-[(1,2-dimethylindol-3-yl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126333268
(3S)-2-butyl-3-(1,2-dimethylindol-3-yl)-3H-isoindol-1-one
CID 41031698
(5Z)-5-[(1,2-dimethylindol-3-yl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126351364
2-[(5Z)-5-[(1,2-dimethylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide
CID 126336466
1,3-dimethyl-5-[[2-methyl-1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3475729
4-hydroxy-1-methyl-3-nonylquinolin-2-one
CID 54687613
2-[(Z)-2-(1,2-dimethylindol-3-yl)ethenyl]-3-ethylquinazolin-4-one
CID 92912504

Frequently Asked Questions

What is the IUPAC name of (4E)-1-butyl-4-[(1,2-dimethylindol-3-yl)methylidene]-2-methylpyrazolidine-3,5-dione?
The IUPAC name of (4E)-1-butyl-4-[(1,2-dimethylindol-3-yl)methylidene]-2-methylpyrazolidine-3,5-dione (CID 166973032) is (4E)-1-butyl-4-[(1,2-dimethylindol-3-yl)methylidene]-2-methylpyrazolidine-3,5-dione.
What is the SMILES notation for (4E)-1-butyl-4-[(1,2-dimethylindol-3-yl)methylidene]-2-methylpyrazolidine-3,5-dione?
The canonical SMILES for (4E)-1-butyl-4-[(1,2-dimethylindol-3-yl)methylidene]-2-methylpyrazolidine-3,5-dione is CCCCN1C(=O)/C(=C/c2c(C)n(C)c3ccccc23)C(=O)N1C.
What is the InChIKey of (4E)-1-butyl-4-[(1,2-dimethylindol-3-yl)methylidene]-2-methylpyrazolidine-3,5-dione?
The InChIKey is YYIUQTHXBPKXKH-FOWTUZBSSA-N. The full InChI is InChI=1S/C19H23N3O2/c1-5-6-11-22-19(24)16(18(23)21(22)4)12-15-13(2)20(3)17-10-8-7-9-14(15)17/h7-10,12H,5-6,11H2,1-4H3/b16-12+.
What are the key properties of (4E)-1-butyl-4-[(1,2-dimethylindol-3-yl)methylidene]-2-methylpyrazolidine-3,5-dione?
(4E)-1-butyl-4-[(1,2-dimethylindol-3-yl)methylidene]-2-methylpyrazolidine-3,5-dione has a molecular weight of 325.41 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-butyl-4-[(1,2-dimethylindol-3-yl)methylidene]-2-methylpyrazolidine-3,5-dione is sourced from PubChem (CID 166973032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).