2-[(4E)-4-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide

C28H22ClFN4O3 — CID 126223715

IUPAC2-[(4E)-4-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide
SMILESCc1c(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)c2ccccc2n1Cc1ccccc1Cl
InChIInChI=1S/C28H22ClFN4O3/c1-17-20(19-9-3-7-13-25(19)33(17)15-18-8-2-4-10-21(18)29)14-24-27(36)34(28(37)32-24)16-26(35)31-23-12-6-5-11-22(23)30/h2-14H,15-16H2,1H3,(H,31,35)(H,32,37)/b24-14+
InChIKeyPQWHGICEGVIOTH-ZVHZXABRSA-N
MW516.96 g/mol
LogP5.32
Rot. Bonds6

About 2-[(4E)-4-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide

2-[(4E)-4-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide (PubChem CID 126223715) has the molecular formula C28H22ClFN4O3 and a molecular weight of 516.96 g/mol. Its IUPAC name is 2-[(4E)-4-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[(4E)-4-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide
PubChem CID126223715
Molecular FormulaC28H22ClFN4O3
Molecular Weight516.96 g/mol
Exact Mass516.14
IUPAC Name2-[(4E)-4-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide
SMILESCc1c(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)c2ccccc2n1Cc1ccccc1Cl
InChIInChI=1S/C28H22ClFN4O3/c1-17-20(19-9-3-7-13-25(19)33(17)15-18-8-2-4-10-21(18)29)14-24-27(36)34(28(37)32-24)16-26(35)31-23-12-6-5-11-22(23)30/h2-14H,15-16H2,1H3,(H,31,35)(H,32,37)/b24-14+
InChIKeyPQWHGICEGVIOTH-ZVHZXABRSA-N
XLogP5.32
TPSA83.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.96
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_F(8)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4E)-4-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide?
The IUPAC name of 2-[(4E)-4-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide (CID 126223715) is 2-[(4E)-4-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide.
What is the SMILES notation for 2-[(4E)-4-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide?
The canonical SMILES for 2-[(4E)-4-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide is Cc1c(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)c2ccccc2n1Cc1ccccc1Cl.
What is the InChIKey of 2-[(4E)-4-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide?
The InChIKey is PQWHGICEGVIOTH-ZVHZXABRSA-N. The full InChI is InChI=1S/C28H22ClFN4O3/c1-17-20(19-9-3-7-13-25(19)33(17)15-18-8-2-4-10-21(18)29)14-24-27(36)34(28(37)32-24)16-26(35)31-23-12-6-5-11-22(23)30/h2-14H,15-16H2,1H3,(H,31,35)(H,32,37)/b24-14+.
What are the key properties of 2-[(4E)-4-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide?
2-[(4E)-4-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide has a molecular weight of 516.96 g/mol, XLogP of 5.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4E)-4-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 126223715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).