1-(2,3-dichlorophenyl)-5-[(1-prop-2-ynylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione

C22H13Cl2N3O3 — CID 1307487

IUPAC1-(2,3-dichlorophenyl)-5-[(1-prop-2-ynylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESC#CCn1cc(C=C2C(=O)NC(=O)N(c3cccc(Cl)c3Cl)C2=O)c2ccccc21
InChIInChI=1S/C22H13Cl2N3O3/c1-2-10-26-12-13(14-6-3-4-8-17(14)26)11-15-20(28)25-22(30)27(21(15)29)18-9-5-7-16(23)19(18)24/h1,3-9,11-12H,10H2,(H,25,28,30)
InChIKeyQAIOCBGBNYQIEE-UHFFFAOYSA-N
MW438.27 g/mol
LogP4.25
Rot. Bonds3

About 1-(2,3-dichlorophenyl)-5-[(1-prop-2-ynylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione

1-(2,3-dichlorophenyl)-5-[(1-prop-2-ynylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 1307487) has the molecular formula C22H13Cl2N3O3 and a molecular weight of 438.27 g/mol. Its IUPAC name is 1-(2,3-dichlorophenyl)-5-[(1-prop-2-ynylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(2,3-dichlorophenyl)-5-[(1-prop-2-ynylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID1307487
Molecular FormulaC22H13Cl2N3O3
Molecular Weight438.27 g/mol
Exact Mass437.03
IUPAC Name1-(2,3-dichlorophenyl)-5-[(1-prop-2-ynylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESC#CCn1cc(C=C2C(=O)NC(=O)N(c3cccc(Cl)c3Cl)C2=O)c2ccccc21
InChIInChI=1S/C22H13Cl2N3O3/c1-2-10-26-12-13(14-6-3-4-8-17(14)26)11-15-20(28)25-22(30)27(21(15)29)18-9-5-7-16(23)19(18)24/h1,3-9,11-12H,10H2,(H,25,28,30)
InChIKeyQAIOCBGBNYQIEE-UHFFFAOYSA-N
XLogP4.25
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.27
LogP ≤ 54.25
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[(1-benzylindol-3-yl)methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione
CID 126074920
2-[[3-[(E)-[1-(2,3-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]methyl]benzonitrile
CID 126102515
(5Z)-1-(2,3-dichlorophenyl)-5-[(1-methylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1305062
2-[3-[(E)-[1-(2-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetonitrile
CID 126383659
1-(2,4-dimethylphenyl)-5-[(1-prop-2-ynylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1006195
(5E)-5-[(1-benzylindol-3-yl)methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 2221161
(5E)-1-(2-chlorophenyl)-5-[(1-prop-2-enylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126251114
5-[(1-benzylindol-3-yl)methylidene]-1-(2-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3535087
(5E)-1-(2-methylphenyl)-5-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 21377792
(5E)-1-(4-chlorophenyl)-5-[(1-ethylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1363624
(5E)-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione
CID 126095219
5-[(1-benzylindol-3-yl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 3819248

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dichlorophenyl)-5-[(1-prop-2-ynylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-(2,3-dichlorophenyl)-5-[(1-prop-2-ynylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione (CID 1307487) is 1-(2,3-dichlorophenyl)-5-[(1-prop-2-ynylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-(2,3-dichlorophenyl)-5-[(1-prop-2-ynylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-(2,3-dichlorophenyl)-5-[(1-prop-2-ynylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione is C#CCn1cc(C=C2C(=O)NC(=O)N(c3cccc(Cl)c3Cl)C2=O)c2ccccc21.
What is the InChIKey of 1-(2,3-dichlorophenyl)-5-[(1-prop-2-ynylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is QAIOCBGBNYQIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13Cl2N3O3/c1-2-10-26-12-13(14-6-3-4-8-17(14)26)11-15-20(28)25-22(30)27(21(15)29)18-9-5-7-16(23)19(18)24/h1,3-9,11-12H,10H2,(H,25,28,30).
What are the key properties of 1-(2,3-dichlorophenyl)-5-[(1-prop-2-ynylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione?
1-(2,3-dichlorophenyl)-5-[(1-prop-2-ynylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 438.27 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dichlorophenyl)-5-[(1-prop-2-ynylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 1307487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).