1-(3-chloro-4-methylphenyl)-4-[(1-ethylindol-3-yl)methylidene]pyrazolidine-3,5-dione

C21H18ClN3O2 — CID 71835116

IUPAC1-(3-chloro-4-methylphenyl)-4-[(1-ethylindol-3-yl)methylidene]pyrazolidine-3,5-dione
SMILESCCn1cc(C=C2C(=O)NN(c3ccc(C)c(Cl)c3)C2=O)c2ccccc21
InChIInChI=1S/C21H18ClN3O2/c1-3-24-12-14(16-6-4-5-7-19(16)24)10-17-20(26)23-25(21(17)27)15-9-8-13(2)18(22)11-15/h4-12H,3H2,1-2H3,(H,23,26)
InChIKeyISEIGOJQNXIJGF-UHFFFAOYSA-N
MW379.85 g/mol
LogP4.08
Rot. Bonds3

About 1-(3-chloro-4-methylphenyl)-4-[(1-ethylindol-3-yl)methylidene]pyrazolidine-3,5-dione

1-(3-chloro-4-methylphenyl)-4-[(1-ethylindol-3-yl)methylidene]pyrazolidine-3,5-dione (PubChem CID 71835116) has the molecular formula C21H18ClN3O2 and a molecular weight of 379.85 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-4-[(1-ethylindol-3-yl)methylidene]pyrazolidine-3,5-dione.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-4-[(1-ethylindol-3-yl)methylidene]pyrazolidine-3,5-dione
PubChem CID71835116
Molecular FormulaC21H18ClN3O2
Molecular Weight379.85 g/mol
Exact Mass379.11
IUPAC Name1-(3-chloro-4-methylphenyl)-4-[(1-ethylindol-3-yl)methylidene]pyrazolidine-3,5-dione
SMILESCCn1cc(C=C2C(=O)NN(c3ccc(C)c(Cl)c3)C2=O)c2ccccc21
InChIInChI=1S/C21H18ClN3O2/c1-3-24-12-14(16-6-4-5-7-19(16)24)10-17-20(26)23-25(21(17)27)15-9-8-13(2)18(22)11-15/h4-12H,3H2,1-2H3,(H,23,26)
InChIKeyISEIGOJQNXIJGF-UHFFFAOYSA-N
XLogP4.08
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.85
LogP ≤ 54.08
H-Bond Donors ≤ 51
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'}

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Related Compounds

(4Z)-1-(3-chloro-4-methylphenyl)-4-[(1-ethylindol-3-yl)methylidene]pyrazolidine-3,5-dione
CID 40526891
4-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 1190981
(5E)-1-(4-chlorophenyl)-5-[(1-ethylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1363624
(4E)-1-(3-chloro-4-methylphenyl)-4-[(2-propan-2-yloxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 91972506
(5E)-1-(3-chloro-4-methylphenyl)-5-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126250201
methyl 2-[3-[(E)-[1-(3-chloro-4-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate
CID 126237831
(4E)-1-(3-chloro-4-methylphenyl)-4-(furan-2-ylmethylidene)pyrazolidine-3,5-dione
CID 6934966
(4E)-1-(3-chloro-4-methylphenyl)-4-[[4-(diethylamino)phenyl]methylidene]pyrazolidine-3,5-dione
CID 6091866
4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-1-(3-chloro-4-methylphenyl)pyrazolidine-3,5-dione
CID 3915489
2-[3-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-(2-methoxyethyl)acetamide
CID 2291319
4-[[1-[2-(3-methylphenoxy)ethyl]indol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 1214195
(4Z)-1-(3-chloro-4-methylphenyl)-4-[(4-methoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 5407407

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-4-[(1-ethylindol-3-yl)methylidene]pyrazolidine-3,5-dione?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-4-[(1-ethylindol-3-yl)methylidene]pyrazolidine-3,5-dione (CID 71835116) is 1-(3-chloro-4-methylphenyl)-4-[(1-ethylindol-3-yl)methylidene]pyrazolidine-3,5-dione.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-4-[(1-ethylindol-3-yl)methylidene]pyrazolidine-3,5-dione?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-4-[(1-ethylindol-3-yl)methylidene]pyrazolidine-3,5-dione is CCn1cc(C=C2C(=O)NN(c3ccc(C)c(Cl)c3)C2=O)c2ccccc21.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-4-[(1-ethylindol-3-yl)methylidene]pyrazolidine-3,5-dione?
The InChIKey is ISEIGOJQNXIJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O2/c1-3-24-12-14(16-6-4-5-7-19(16)24)10-17-20(26)23-25(21(17)27)15-9-8-13(2)18(22)11-15/h4-12H,3H2,1-2H3,(H,23,26).
What are the key properties of 1-(3-chloro-4-methylphenyl)-4-[(1-ethylindol-3-yl)methylidene]pyrazolidine-3,5-dione?
1-(3-chloro-4-methylphenyl)-4-[(1-ethylindol-3-yl)methylidene]pyrazolidine-3,5-dione has a molecular weight of 379.85 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-4-[(1-ethylindol-3-yl)methylidene]pyrazolidine-3,5-dione is sourced from PubChem (CID 71835116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).