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

C22H21N3O3 — CID 3545424

IUPAC5-[(1-ethyl-2,3-dihydroindol-5-yl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCCN1CCc2cc(C=C3C(=O)NC(=O)N(c4cccc(C)c4)C3=O)ccc21
InChIInChI=1S/C22H21N3O3/c1-3-24-10-9-16-12-15(7-8-19(16)24)13-18-20(26)23-22(28)25(21(18)27)17-6-4-5-14(2)11-17/h4-8,11-13H,3,9-10H2,1-2H3,(H,23,26,28)
InChIKeyBJMNWATXXWBBRK-UHFFFAOYSA-N
MW375.43 g/mol
LogP3.04
Rot. Bonds3

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

5-[(1-ethyl-2,3-dihydroindol-5-yl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 3545424) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is 5-[(1-ethyl-2,3-dihydroindol-5-yl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(1-ethyl-2,3-dihydroindol-5-yl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
PubChem CID3545424
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Name5-[(1-ethyl-2,3-dihydroindol-5-yl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCCN1CCc2cc(C=C3C(=O)NC(=O)N(c4cccc(C)c4)C3=O)ccc21
InChIInChI=1S/C22H21N3O3/c1-3-24-10-9-16-12-15(7-8-19(16)24)13-18-20(26)23-22(28)25(21(18)27)17-6-4-5-14(2)11-17/h4-8,11-13H,3,9-10H2,1-2H3,(H,23,26,28)
InChIKeyBJMNWATXXWBBRK-UHFFFAOYSA-N
XLogP3.04
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.04
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'}

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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-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 5142643
(5Z)-5-[(4-fluorophenyl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 2248487
(5Z)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 50866049
(5Z)-5-[(3,4-dichlorophenyl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 2248696
1-(3,5-dimethylphenyl)-5-[(3-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2884900
(5Z)-5-[(4-methoxyphenyl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 5400335
(5Z)-1-(3,4-dimethylphenyl)-5-[(3-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 880655
1-(3-methylphenyl)-5-[[4-(2-phenoxyethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 4211801
(5E)-1-(3,5-dimethylphenyl)-5-[(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 132673510
5-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)methylidene]-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione
CID 3642396

Frequently Asked Questions

What is the IUPAC name of 5-[(1-ethyl-2,3-dihydroindol-5-yl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(1-ethyl-2,3-dihydroindol-5-yl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione (CID 3545424) is 5-[(1-ethyl-2,3-dihydroindol-5-yl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(1-ethyl-2,3-dihydroindol-5-yl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(1-ethyl-2,3-dihydroindol-5-yl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione is CCN1CCc2cc(C=C3C(=O)NC(=O)N(c4cccc(C)c4)C3=O)ccc21.
What is the InChIKey of 5-[(1-ethyl-2,3-dihydroindol-5-yl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is BJMNWATXXWBBRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3/c1-3-24-10-9-16-12-15(7-8-19(16)24)13-18-20(26)23-22(28)25(21(18)27)17-6-4-5-14(2)11-17/h4-8,11-13H,3,9-10H2,1-2H3,(H,23,26,28).
What are the key properties of 5-[(1-ethyl-2,3-dihydroindol-5-yl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione?
5-[(1-ethyl-2,3-dihydroindol-5-yl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 375.43 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-ethyl-2,3-dihydroindol-5-yl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 3545424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).