(4Z)-1-butyl-4-[[1-(2-methoxyethyl)indol-3-yl]methylidene]-2-methylpyrazolidine-3,5-dione

C20H25N3O3 — CID 166973025

IUPAC(4Z)-1-butyl-4-[[1-(2-methoxyethyl)indol-3-yl]methylidene]-2-methylpyrazolidine-3,5-dione
SMILESCCCCN1C(=O)/C(=C\c2cn(CCOC)c3ccccc23)C(=O)N1C
InChIInChI=1S/C20H25N3O3/c1-4-5-10-23-20(25)17(19(24)21(23)2)13-15-14-22(11-12-26-3)18-9-7-6-8-16(15)18/h6-9,13-14H,4-5,10-12H2,1-3H3/b17-13-
InChIKeyXSHDLCRCMJYDQC-LGMDPLHJSA-N
MW355.44 g/mol
LogP2.69
Rot. Bonds7

About (4Z)-1-butyl-4-[[1-(2-methoxyethyl)indol-3-yl]methylidene]-2-methylpyrazolidine-3,5-dione

(4Z)-1-butyl-4-[[1-(2-methoxyethyl)indol-3-yl]methylidene]-2-methylpyrazolidine-3,5-dione (PubChem CID 166973025) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is (4Z)-1-butyl-4-[[1-(2-methoxyethyl)indol-3-yl]methylidene]-2-methylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4Z)-1-butyl-4-[[1-(2-methoxyethyl)indol-3-yl]methylidene]-2-methylpyrazolidine-3,5-dione
PubChem CID166973025
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name(4Z)-1-butyl-4-[[1-(2-methoxyethyl)indol-3-yl]methylidene]-2-methylpyrazolidine-3,5-dione
SMILESCCCCN1C(=O)/C(=C\c2cn(CCOC)c3ccccc23)C(=O)N1C
InChIInChI=1S/C20H25N3O3/c1-4-5-10-23-20(25)17(19(24)21(23)2)13-15-14-22(11-12-26-3)18-9-7-6-8-16(15)18/h6-9,13-14H,4-5,10-12H2,1-3H3/b17-13-
InChIKeyXSHDLCRCMJYDQC-LGMDPLHJSA-N
XLogP2.69
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of (4Z)-1-butyl-4-[[1-(2-methoxyethyl)indol-3-yl]methylidene]-2-methylpyrazolidine-3,5-dione?
The IUPAC name of (4Z)-1-butyl-4-[[1-(2-methoxyethyl)indol-3-yl]methylidene]-2-methylpyrazolidine-3,5-dione (CID 166973025) is (4Z)-1-butyl-4-[[1-(2-methoxyethyl)indol-3-yl]methylidene]-2-methylpyrazolidine-3,5-dione.
What is the SMILES notation for (4Z)-1-butyl-4-[[1-(2-methoxyethyl)indol-3-yl]methylidene]-2-methylpyrazolidine-3,5-dione?
The canonical SMILES for (4Z)-1-butyl-4-[[1-(2-methoxyethyl)indol-3-yl]methylidene]-2-methylpyrazolidine-3,5-dione is CCCCN1C(=O)/C(=C\c2cn(CCOC)c3ccccc23)C(=O)N1C.
What is the InChIKey of (4Z)-1-butyl-4-[[1-(2-methoxyethyl)indol-3-yl]methylidene]-2-methylpyrazolidine-3,5-dione?
The InChIKey is XSHDLCRCMJYDQC-LGMDPLHJSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-4-5-10-23-20(25)17(19(24)21(23)2)13-15-14-22(11-12-26-3)18-9-7-6-8-16(15)18/h6-9,13-14H,4-5,10-12H2,1-3H3/b17-13-.
What are the key properties of (4Z)-1-butyl-4-[[1-(2-methoxyethyl)indol-3-yl]methylidene]-2-methylpyrazolidine-3,5-dione?
(4Z)-1-butyl-4-[[1-(2-methoxyethyl)indol-3-yl]methylidene]-2-methylpyrazolidine-3,5-dione has a molecular weight of 355.44 g/mol, XLogP of 2.69, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-butyl-4-[[1-(2-methoxyethyl)indol-3-yl]methylidene]-2-methylpyrazolidine-3,5-dione is sourced from PubChem (CID 166973025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).