(4Z)-4-[[1-(2-methyl-3-phenoxypropyl)indol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione;hydrochloride

C28H26ClN3O3 — CID 163325901

IUPAC(4Z)-4-[[1-(2-methyl-3-phenoxypropyl)indol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione;hydrochloride
SMILESCC(COc1ccccc1)Cn1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c2ccccc21.Cl
InChIInChI=1S/C28H25N3O3.ClH/c1-20(19-34-23-12-6-3-7-13-23)17-30-18-21(24-14-8-9-15-26(24)30)16-25-27(32)29-31(28(25)33)22-10-4-2-5-11-22;/h2-16,18,20H,17,19H2,1H3,(H,29,32);1H/b25-16-;
InChIKeyFLKVEZJAQZGZOA-KJEABERCSA-N
MW487.99 g/mol
LogP5.24
Rot. Bonds7

About (4Z)-4-[[1-(2-methyl-3-phenoxypropyl)indol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione;hydrochloride

(4Z)-4-[[1-(2-methyl-3-phenoxypropyl)indol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione;hydrochloride (PubChem CID 163325901) has the molecular formula C28H26ClN3O3 and a molecular weight of 487.99 g/mol. Its IUPAC name is (4Z)-4-[[1-(2-methyl-3-phenoxypropyl)indol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione;hydrochloride.

Molecular Properties

Compound Name(4Z)-4-[[1-(2-methyl-3-phenoxypropyl)indol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione;hydrochloride
PubChem CID163325901
Molecular FormulaC28H26ClN3O3
Molecular Weight487.99 g/mol
Exact Mass487.17
IUPAC Name(4Z)-4-[[1-(2-methyl-3-phenoxypropyl)indol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione;hydrochloride
SMILESCC(COc1ccccc1)Cn1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c2ccccc21.Cl
InChIInChI=1S/C28H25N3O3.ClH/c1-20(19-34-23-12-6-3-7-13-23)17-30-18-21(24-14-8-9-15-26(24)30)16-25-27(32)29-31(28(25)33)22-10-4-2-5-11-22;/h2-16,18,20H,17,19H2,1H3,(H,29,32);1H/b25-16-;
InChIKeyFLKVEZJAQZGZOA-KJEABERCSA-N
XLogP5.24
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.99
LogP ≤ 55.24
H-Bond Donors ≤ 51
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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Related Compounds

4-[[1-[2-(3-methylphenoxy)ethyl]indol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 1214195
propan-2-yl 2-[3-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]indol-1-yl]acetate
CID 92517108
4-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 1190981
2-[[1-[(2S)-2-methyl-3-phenoxypropyl]indol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 129442050
2-[3-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]indol-1-yl]-N-(2-fluorophenyl)acetamide
CID 5000096
1-(3-chloro-4-methylphenyl)-4-[(1-ethylindol-3-yl)methylidene]pyrazolidine-3,5-dione
CID 71835116
(4Z)-1-(3-chloro-4-methylphenyl)-4-[(1-ethylindol-3-yl)methylidene]pyrazolidine-3,5-dione
CID 40526891
1-phenyl-4-[(2-prop-2-enoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 5096115
(4Z)-4-[(2-methoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 689331
(4Z)-1-phenyl-4-[(4-phenylmethoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 1021404
(4Z)-4-[(3-ethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126414045
(4Z)-1-phenyl-4-[(2-prop-2-ynoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 124549510

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[1-(2-methyl-3-phenoxypropyl)indol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione;hydrochloride?
The IUPAC name of (4Z)-4-[[1-(2-methyl-3-phenoxypropyl)indol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione;hydrochloride (CID 163325901) is (4Z)-4-[[1-(2-methyl-3-phenoxypropyl)indol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione;hydrochloride.
What is the SMILES notation for (4Z)-4-[[1-(2-methyl-3-phenoxypropyl)indol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione;hydrochloride?
The canonical SMILES for (4Z)-4-[[1-(2-methyl-3-phenoxypropyl)indol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione;hydrochloride is CC(COc1ccccc1)Cn1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c2ccccc21.Cl.
What is the InChIKey of (4Z)-4-[[1-(2-methyl-3-phenoxypropyl)indol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione;hydrochloride?
The InChIKey is FLKVEZJAQZGZOA-KJEABERCSA-N. The full InChI is InChI=1S/C28H25N3O3.ClH/c1-20(19-34-23-12-6-3-7-13-23)17-30-18-21(24-14-8-9-15-26(24)30)16-25-27(32)29-31(28(25)33)22-10-4-2-5-11-22;/h2-16,18,20H,17,19H2,1H3,(H,29,32);1H/b25-16-;.
What are the key properties of (4Z)-4-[[1-(2-methyl-3-phenoxypropyl)indol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione;hydrochloride?
(4Z)-4-[[1-(2-methyl-3-phenoxypropyl)indol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione;hydrochloride has a molecular weight of 487.99 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[[1-(2-methyl-3-phenoxypropyl)indol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione;hydrochloride is sourced from PubChem (CID 163325901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).