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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).