2-[[3-[(E)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methylindol-1-yl]methyl]benzonitrile

C28H21FN4O2 — CID 126077852

IUPAC2-[[3-[(E)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methylindol-1-yl]methyl]benzonitrile
SMILESCc1c(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)c2ccccc2n1Cc1ccccc1C#N
InChIInChI=1S/C28H21FN4O2/c1-18-23(14-25-27(34)33(28(35)31-25)17-21-10-4-6-12-24(21)29)22-11-5-7-13-26(22)32(18)16-20-9-3-2-8-19(20)15-30/h2-14H,16-17H2,1H3,(H,31,35)/b25-14+
InChIKeyOVRBHALNPGUPQT-AFUMVMLFSA-N
MW464.50 g/mol
LogP5.10
Rot. Bonds5

About 2-[[3-[(E)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methylindol-1-yl]methyl]benzonitrile

2-[[3-[(E)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methylindol-1-yl]methyl]benzonitrile (PubChem CID 126077852) has the molecular formula C28H21FN4O2 and a molecular weight of 464.50 g/mol. Its IUPAC name is 2-[[3-[(E)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methylindol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[3-[(E)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methylindol-1-yl]methyl]benzonitrile
PubChem CID126077852
Molecular FormulaC28H21FN4O2
Molecular Weight464.50 g/mol
Exact Mass464.16
IUPAC Name2-[[3-[(E)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methylindol-1-yl]methyl]benzonitrile
SMILESCc1c(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)c2ccccc2n1Cc1ccccc1C#N
InChIInChI=1S/C28H21FN4O2/c1-18-23(14-25-27(34)33(28(35)31-25)17-21-10-4-6-12-24(21)29)22-11-5-7-13-26(22)32(18)16-20-9-3-2-8-19(20)15-30/h2-14H,16-17H2,1H3,(H,31,35)/b25-14+
InChIKeyOVRBHALNPGUPQT-AFUMVMLFSA-N
XLogP5.10
TPSA78.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.50
LogP ≤ 55.10
H-Bond Donors ≤ 51
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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Related Compounds

2-[[2-methyl-3-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]indol-1-yl]methyl]benzonitrile
CID 126203050
2-[[2-methyl-3-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]benzonitrile
CID 126355826
5-[(2,6-dimethylphenyl)methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 68654624
5-[[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 3440309
2-[[3-[2-cyano-2-(2-fluorophenyl)ethenyl]-2-methylindol-1-yl]methyl]benzonitrile
CID 3571637
(5E)-5-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione
CID 126234525
2-[(4E)-4-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide
CID 126223715
(5E)-5-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione
CID 44714556
(5E)-5-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-ethylimidazolidine-2,4-dione
CID 2715910
2-[[3-[(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]-2-methylindol-1-yl]methyl]benzonitrile
CID 3277564
2-[[3-[(E)-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]methyl]benzonitrile
CID 126195362
(5E)-3-[(2-fluorophenyl)methyl]-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]imidazolidine-2,4-dione
CID 1306478

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(E)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methylindol-1-yl]methyl]benzonitrile?
The IUPAC name of 2-[[3-[(E)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methylindol-1-yl]methyl]benzonitrile (CID 126077852) is 2-[[3-[(E)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methylindol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[3-[(E)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methylindol-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[3-[(E)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methylindol-1-yl]methyl]benzonitrile is Cc1c(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)c2ccccc2n1Cc1ccccc1C#N.
What is the InChIKey of 2-[[3-[(E)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methylindol-1-yl]methyl]benzonitrile?
The InChIKey is OVRBHALNPGUPQT-AFUMVMLFSA-N. The full InChI is InChI=1S/C28H21FN4O2/c1-18-23(14-25-27(34)33(28(35)31-25)17-21-10-4-6-12-24(21)29)22-11-5-7-13-26(22)32(18)16-20-9-3-2-8-19(20)15-30/h2-14H,16-17H2,1H3,(H,31,35)/b25-14+.
What are the key properties of 2-[[3-[(E)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methylindol-1-yl]methyl]benzonitrile?
2-[[3-[(E)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methylindol-1-yl]methyl]benzonitrile has a molecular weight of 464.50 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(E)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methylindol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 126077852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).