4-[[1-[2-(3-methylphenoxy)ethyl]indol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione

C27H23N3O3 — CID 1214195

IUPAC4-[[1-[2-(3-methylphenoxy)ethyl]indol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESCc1cccc(OCCn2cc(C=C3C(=O)NN(c4ccccc4)C3=O)c3ccccc32)c1
InChIInChI=1S/C27H23N3O3/c1-19-8-7-11-22(16-19)33-15-14-29-18-20(23-12-5-6-13-25(23)29)17-24-26(31)28-30(27(24)32)21-9-3-2-4-10-21/h2-13,16-18H,14-15H2,1H3,(H,28,31)
InChIKeyUXMRWHLSJAVYFB-UHFFFAOYSA-N
MW437.50 g/mol
LogP4.49
Rot. Bonds6

About 4-[[1-[2-(3-methylphenoxy)ethyl]indol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione

4-[[1-[2-(3-methylphenoxy)ethyl]indol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione (PubChem CID 1214195) has the molecular formula C27H23N3O3 and a molecular weight of 437.50 g/mol. Its IUPAC name is 4-[[1-[2-(3-methylphenoxy)ethyl]indol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name4-[[1-[2-(3-methylphenoxy)ethyl]indol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
PubChem CID1214195
Molecular FormulaC27H23N3O3
Molecular Weight437.50 g/mol
Exact Mass437.17
IUPAC Name4-[[1-[2-(3-methylphenoxy)ethyl]indol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESCc1cccc(OCCn2cc(C=C3C(=O)NN(c4ccccc4)C3=O)c3ccccc32)c1
InChIInChI=1S/C27H23N3O3/c1-19-8-7-11-22(16-19)33-15-14-29-18-20(23-12-5-6-13-25(23)29)17-24-26(31)28-30(27(24)32)21-9-3-2-4-10-21/h2-13,16-18H,14-15H2,1H3,(H,28,31)
InChIKeyUXMRWHLSJAVYFB-UHFFFAOYSA-N
XLogP4.49
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 54.49
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

(4Z)-4-[[1-(2-methyl-3-phenoxypropyl)indol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione;hydrochloride
CID 163325901
propan-2-yl 2-[3-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]indol-1-yl]acetate
CID 92517108
1-benzyl-5-[[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 4618028
4-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 1190981
1,3-dimethyl-5-[[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 46498951
(4Z)-4-[[3-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 989522
(4E)-4-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 989529
1-[1-[2-(3-methylphenoxy)ethyl]indol-3-yl]ethanone
CID 117098447
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
(3E)-3-[[1-[2-(3,4-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-1H-indol-2-one
CID 6106896
(5E)-5-[[1-[2-(3-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1352124

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[2-(3-methylphenoxy)ethyl]indol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The IUPAC name of 4-[[1-[2-(3-methylphenoxy)ethyl]indol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione (CID 1214195) is 4-[[1-[2-(3-methylphenoxy)ethyl]indol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione.
What is the SMILES notation for 4-[[1-[2-(3-methylphenoxy)ethyl]indol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The canonical SMILES for 4-[[1-[2-(3-methylphenoxy)ethyl]indol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione is Cc1cccc(OCCn2cc(C=C3C(=O)NN(c4ccccc4)C3=O)c3ccccc32)c1.
What is the InChIKey of 4-[[1-[2-(3-methylphenoxy)ethyl]indol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The InChIKey is UXMRWHLSJAVYFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O3/c1-19-8-7-11-22(16-19)33-15-14-29-18-20(23-12-5-6-13-25(23)29)17-24-26(31)28-30(27(24)32)21-9-3-2-4-10-21/h2-13,16-18H,14-15H2,1H3,(H,28,31).
What are the key properties of 4-[[1-[2-(3-methylphenoxy)ethyl]indol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione?
4-[[1-[2-(3-methylphenoxy)ethyl]indol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione has a molecular weight of 437.50 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[2-(3-methylphenoxy)ethyl]indol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione is sourced from PubChem (CID 1214195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).