5-[(1-butyl-2,3-dihydroindol-5-yl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione

C23H22ClN3O3 — CID 5142643

IUPAC5-[(1-butyl-2,3-dihydroindol-5-yl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
SMILESCCCCN1CCc2cc(C=C3C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)ccc21
InChIInChI=1S/C23H22ClN3O3/c1-2-3-11-26-12-10-16-13-15(4-9-20(16)26)14-19-21(28)25-23(30)27(22(19)29)18-7-5-17(24)6-8-18/h4-9,13-14H,2-3,10-12H2,1H3,(H,25,28,30)
InChIKeyAFBVPRCSOXSZNL-UHFFFAOYSA-N
MW423.90 g/mol
LogP4.17
Rot. Bonds5

About 5-[(1-butyl-2,3-dihydroindol-5-yl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione

5-[(1-butyl-2,3-dihydroindol-5-yl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 5142643) has the molecular formula C23H22ClN3O3 and a molecular weight of 423.90 g/mol. Its IUPAC name is 5-[(1-butyl-2,3-dihydroindol-5-yl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(1-butyl-2,3-dihydroindol-5-yl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
PubChem CID5142643
Molecular FormulaC23H22ClN3O3
Molecular Weight423.90 g/mol
Exact Mass423.13
IUPAC Name5-[(1-butyl-2,3-dihydroindol-5-yl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
SMILESCCCCN1CCc2cc(C=C3C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)ccc21
InChIInChI=1S/C23H22ClN3O3/c1-2-3-11-26-12-10-16-13-15(4-9-20(16)26)14-19-21(28)25-23(30)27(22(19)29)18-7-5-17(24)6-8-18/h4-9,13-14H,2-3,10-12H2,1H3,(H,25,28,30)
InChIKeyAFBVPRCSOXSZNL-UHFFFAOYSA-N
XLogP4.17
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.90
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 5-[(1-butyl-2,3-dihydroindol-5-yl)methylidene]-1-(4-chlorophenyl)-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

Related Compounds

5-[(1-butyl-2,3-dihydroindol-5-yl)methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione
CID 3692458
5-[[1-(3-chloropropyl)-2,3-dihydroindol-5-yl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 4639445
5-[(1-butyl-2,3-dihydroindol-5-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3715102
5-[[1-(3-chloropropyl)-2,3-dihydroindol-5-yl]methylidene]-1-hexyl-1,3-diazinane-2,4,6-trione
CID 3805219
5-[(1-ethyl-2,3-dihydroindol-5-yl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 3545424
1-(4-chlorophenyl)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 4667276
5-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)methylidene]-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione
CID 3642396
(5Z)-5-[(3-chloro-4-ethoxyphenyl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 1372867
(5E)-1-(4-chlorophenyl)-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2201904
(5E)-1-(4-chlorophenyl)-5-[(4-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1363676
(5Z)-1-(4-chlorophenyl)-5-[[4-(diethylamino)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1380863
4-[(1-butyl-2,3-dihydroindol-5-yl)methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid
CID 76574437

Frequently Asked Questions

What is the IUPAC name of 5-[(1-butyl-2,3-dihydroindol-5-yl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(1-butyl-2,3-dihydroindol-5-yl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione (CID 5142643) is 5-[(1-butyl-2,3-dihydroindol-5-yl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(1-butyl-2,3-dihydroindol-5-yl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(1-butyl-2,3-dihydroindol-5-yl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione is CCCCN1CCc2cc(C=C3C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)ccc21.
What is the InChIKey of 5-[(1-butyl-2,3-dihydroindol-5-yl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is AFBVPRCSOXSZNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O3/c1-2-3-11-26-12-10-16-13-15(4-9-20(16)26)14-19-21(28)25-23(30)27(22(19)29)18-7-5-17(24)6-8-18/h4-9,13-14H,2-3,10-12H2,1H3,(H,25,28,30).
What are the key properties of 5-[(1-butyl-2,3-dihydroindol-5-yl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione?
5-[(1-butyl-2,3-dihydroindol-5-yl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 423.90 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-butyl-2,3-dihydroindol-5-yl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 5142643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).