4-[4-methyl-2,5-dioxo-1-[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]imidazolidin-4-yl]benzonitrile

C25H24N4O3 — CID 46818021

IUPAC4-[4-methyl-2,5-dioxo-1-[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]imidazolidin-4-yl]benzonitrile
SMILESCN1/C(=C\C(=O)CN2C(=O)NC(C)(c3ccc(C#N)cc3)C2=O)C(C)(C)c2ccccc21
InChIInChI=1S/C25H24N4O3/c1-24(2)19-7-5-6-8-20(19)28(4)21(24)13-18(30)15-29-22(31)25(3,27-23(29)32)17-11-9-16(14-26)10-12-17/h5-13H,15H2,1-4H3,(H,27,32)/b21-13-
InChIKeyRMZXPOYHYQUOSG-BKUYFWCQSA-N
MW428.49 g/mol
LogP3.21
Rot. Bonds4

About 4-[4-methyl-2,5-dioxo-1-[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]imidazolidin-4-yl]benzonitrile

4-[4-methyl-2,5-dioxo-1-[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]imidazolidin-4-yl]benzonitrile (PubChem CID 46818021) has the molecular formula C25H24N4O3 and a molecular weight of 428.49 g/mol. Its IUPAC name is 4-[4-methyl-2,5-dioxo-1-[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]imidazolidin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-methyl-2,5-dioxo-1-[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]imidazolidin-4-yl]benzonitrile
PubChem CID46818021
Molecular FormulaC25H24N4O3
Molecular Weight428.49 g/mol
Exact Mass428.18
IUPAC Name4-[4-methyl-2,5-dioxo-1-[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]imidazolidin-4-yl]benzonitrile
SMILESCN1/C(=C\C(=O)CN2C(=O)NC(C)(c3ccc(C#N)cc3)C2=O)C(C)(C)c2ccccc21
InChIInChI=1S/C25H24N4O3/c1-24(2)19-7-5-6-8-20(19)28(4)21(24)13-18(30)15-29-22(31)25(3,27-23(29)32)17-11-9-16(14-26)10-12-17/h5-13H,15H2,1-4H3,(H,27,32)/b21-13-
InChIKeyRMZXPOYHYQUOSG-BKUYFWCQSA-N
XLogP3.21
TPSA93.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5R)-5-(4-chlorophenyl)-5-methyl-3-[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]imidazolidine-2,4-dione
CID 51872992
5-(2,5-dimethylfuran-3-yl)-5-methyl-3-[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]imidazolidine-2,4-dione
CID 60617451
5-(2,4-dichlorophenyl)-5-methyl-3-[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]imidazolidine-2,4-dione
CID 46817883
4-[(4S)-4-methyl-2,5-dioxo-1-phenacylimidazolidin-4-yl]benzonitrile
CID 93253019
4-[4-methyl-1-[2-(2-methylphenyl)-2-oxoethyl]-2,5-dioxoimidazolidin-4-yl]benzonitrile
CID 47056816
N-benzyl-2-[4-(4-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
CID 51138694
N-(4-acetamidophenyl)-2-[(4S)-4-(4-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
CID 40812694
4-[(4S)-4-methyl-2,5-dioxo-1-propylimidazolidin-4-yl]benzonitrile
CID 40972073
2-[4-(4-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N,N-bis(prop-2-enyl)acetamide
CID 4790492
2-[4-(4-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(phenylcarbamoyl)acetamide
CID 55418161
4-[4-methyl-2,5-dioxo-1-(2-oxo-2-pyridin-4-ylethyl)imidazolidin-4-yl]benzonitrile
CID 155555500
(4E)-3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butanamide
CID 2330522

Frequently Asked Questions

What is the IUPAC name of 4-[4-methyl-2,5-dioxo-1-[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]imidazolidin-4-yl]benzonitrile?
The IUPAC name of 4-[4-methyl-2,5-dioxo-1-[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]imidazolidin-4-yl]benzonitrile (CID 46818021) is 4-[4-methyl-2,5-dioxo-1-[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]imidazolidin-4-yl]benzonitrile.
What is the SMILES notation for 4-[4-methyl-2,5-dioxo-1-[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]imidazolidin-4-yl]benzonitrile?
The canonical SMILES for 4-[4-methyl-2,5-dioxo-1-[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]imidazolidin-4-yl]benzonitrile is CN1/C(=C\C(=O)CN2C(=O)NC(C)(c3ccc(C#N)cc3)C2=O)C(C)(C)c2ccccc21.
What is the InChIKey of 4-[4-methyl-2,5-dioxo-1-[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]imidazolidin-4-yl]benzonitrile?
The InChIKey is RMZXPOYHYQUOSG-BKUYFWCQSA-N. The full InChI is InChI=1S/C25H24N4O3/c1-24(2)19-7-5-6-8-20(19)28(4)21(24)13-18(30)15-29-22(31)25(3,27-23(29)32)17-11-9-16(14-26)10-12-17/h5-13H,15H2,1-4H3,(H,27,32)/b21-13-.
What are the key properties of 4-[4-methyl-2,5-dioxo-1-[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]imidazolidin-4-yl]benzonitrile?
4-[4-methyl-2,5-dioxo-1-[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]imidazolidin-4-yl]benzonitrile has a molecular weight of 428.49 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methyl-2,5-dioxo-1-[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]imidazolidin-4-yl]benzonitrile is sourced from PubChem (CID 46818021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).