5-[[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione

C28H21ClFN3O4 — CID 5159054

IUPAC5-[[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2ccc(F)cc2)C(=O)C1=Cc1cn(CCCOc2ccccc2Cl)c2ccccc12
InChIInChI=1S/C28H21ClFN3O4/c29-23-7-2-4-9-25(23)37-15-5-14-32-17-18(21-6-1-3-8-24(21)32)16-22-26(34)31-28(36)33(27(22)35)20-12-10-19(30)11-13-20/h1-4,6-13,16-17H,5,14-15H2,(H,31,34,36)
InChIKeyMKTJGFQVLXLEQR-UHFFFAOYSA-N
MW517.94 g/mol
LogP5.57
Rot. Bonds7

About 5-[[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione

5-[[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 5159054) has the molecular formula C28H21ClFN3O4 and a molecular weight of 517.94 g/mol. Its IUPAC name is 5-[[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
PubChem CID5159054
Molecular FormulaC28H21ClFN3O4
Molecular Weight517.94 g/mol
Exact Mass517.12
IUPAC Name5-[[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2ccc(F)cc2)C(=O)C1=Cc1cn(CCCOc2ccccc2Cl)c2ccccc12
InChIInChI=1S/C28H21ClFN3O4/c29-23-7-2-4-9-25(23)37-15-5-14-32-17-18(21-6-1-3-8-24(21)32)16-22-26(34)31-28(36)33(27(22)35)20-12-10-19(30)11-13-20/h1-4,6-13,16-17H,5,14-15H2,(H,31,34,36)
InChIKeyMKTJGFQVLXLEQR-UHFFFAOYSA-N
XLogP5.57
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.94
LogP ≤ 55.57
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione (CID 5159054) is 5-[[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(c2ccc(F)cc2)C(=O)C1=Cc1cn(CCCOc2ccccc2Cl)c2ccccc12.
What is the InChIKey of 5-[[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is MKTJGFQVLXLEQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClFN3O4/c29-23-7-2-4-9-25(23)37-15-5-14-32-17-18(21-6-1-3-8-24(21)32)16-22-26(34)31-28(36)33(27(22)35)20-12-10-19(30)11-13-20/h1-4,6-13,16-17H,5,14-15H2,(H,31,34,36).
What are the key properties of 5-[[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione?
5-[[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 517.94 g/mol, XLogP of 5.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 5159054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).