(5E)-1-(2-fluorophenyl)-5-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione

C25H21FN4O4 — CID 6002631

IUPAC(5E)-1-(2-fluorophenyl)-5-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2ccccc2F)C(=O)/C1=C/c1cn(CC(=O)N2CCCC2)c2ccccc12
InChIInChI=1S/C25H21FN4O4/c26-19-8-2-4-10-21(19)30-24(33)18(23(32)27-25(30)34)13-16-14-29(20-9-3-1-7-17(16)20)15-22(31)28-11-5-6-12-28/h1-4,7-10,13-14H,5-6,11-12,15H2,(H,27,32,34)/b18-13+
InChIKeyILLYSKQUTIVMBZ-QGOAFFKASA-N
MW460.47 g/mol
LogP3.07
Rot. Bonds4

About (5E)-1-(2-fluorophenyl)-5-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione

(5E)-1-(2-fluorophenyl)-5-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 6002631) has the molecular formula C25H21FN4O4 and a molecular weight of 460.47 g/mol. Its IUPAC name is (5E)-1-(2-fluorophenyl)-5-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-1-(2-fluorophenyl)-5-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID6002631
Molecular FormulaC25H21FN4O4
Molecular Weight460.47 g/mol
Exact Mass460.15
IUPAC Name(5E)-1-(2-fluorophenyl)-5-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2ccccc2F)C(=O)/C1=C/c1cn(CC(=O)N2CCCC2)c2ccccc12
InChIInChI=1S/C25H21FN4O4/c26-19-8-2-4-10-21(19)30-24(33)18(23(32)27-25(30)34)13-16-14-29(20-9-3-1-7-17(16)20)15-22(31)28-11-5-6-12-28/h1-4,7-10,13-14H,5-6,11-12,15H2,(H,27,32,34)/b18-13+
InChIKeyILLYSKQUTIVMBZ-QGOAFFKASA-N
XLogP3.07
TPSA91.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.47
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (5E)-1-(2-fluorophenyl)-5-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione 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 (5E)-1-(2-fluorophenyl)-5-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-1-(2-fluorophenyl)-5-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione (CID 6002631) is (5E)-1-(2-fluorophenyl)-5-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-1-(2-fluorophenyl)-5-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-1-(2-fluorophenyl)-5-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(c2ccccc2F)C(=O)/C1=C/c1cn(CC(=O)N2CCCC2)c2ccccc12.
What is the InChIKey of (5E)-1-(2-fluorophenyl)-5-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is ILLYSKQUTIVMBZ-QGOAFFKASA-N. The full InChI is InChI=1S/C25H21FN4O4/c26-19-8-2-4-10-21(19)30-24(33)18(23(32)27-25(30)34)13-16-14-29(20-9-3-1-7-17(16)20)15-22(31)28-11-5-6-12-28/h1-4,7-10,13-14H,5-6,11-12,15H2,(H,27,32,34)/b18-13+.
What are the key properties of (5E)-1-(2-fluorophenyl)-5-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?
(5E)-1-(2-fluorophenyl)-5-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 460.47 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-(2-fluorophenyl)-5-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 6002631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).