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

C22H20ClN3O3 — CID 4639445

IUPAC5-[[1-(3-chloropropyl)-2,3-dihydroindol-5-yl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2ccccc2)C(=O)C1=Cc1ccc2c(c1)CCN2CCCCl
InChIInChI=1S/C22H20ClN3O3/c23-10-4-11-25-12-9-16-13-15(7-8-19(16)25)14-18-20(27)24-22(29)26(21(18)28)17-5-2-1-3-6-17/h1-3,5-8,13-14H,4,9-12H2,(H,24,27,29)
InChIKeyJEQYIFDOJMYVPS-UHFFFAOYSA-N
MW409.87 g/mol
LogP3.34
Rot. Bonds5

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

5-[[1-(3-chloropropyl)-2,3-dihydroindol-5-yl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione (PubChem CID 4639445) has the molecular formula C22H20ClN3O3 and a molecular weight of 409.87 g/mol. Its IUPAC name is 5-[[1-(3-chloropropyl)-2,3-dihydroindol-5-yl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[1-(3-chloropropyl)-2,3-dihydroindol-5-yl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
PubChem CID4639445
Molecular FormulaC22H20ClN3O3
Molecular Weight409.87 g/mol
Exact Mass409.12
IUPAC Name5-[[1-(3-chloropropyl)-2,3-dihydroindol-5-yl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2ccccc2)C(=O)C1=Cc1ccc2c(c1)CCN2CCCCl
InChIInChI=1S/C22H20ClN3O3/c23-10-4-11-25-12-9-16-13-15(7-8-19(16)25)14-18-20(27)24-22(29)26(21(18)28)17-5-2-1-3-6-17/h1-3,5-8,13-14H,4,9-12H2,(H,24,27,29)
InChIKeyJEQYIFDOJMYVPS-UHFFFAOYSA-N
XLogP3.34
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.87
LogP ≤ 53.34
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': 'alkyl_halide', '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-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 5142643
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-hexyl-1,3-diazinane-2,4,6-trione
CID 3805219
5-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)methylidene]-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione
CID 3642396
5-[(1-ethyl-2,3-dihydroindol-5-yl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 3545424
5-[(1-butyl-2,3-dihydroindol-5-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3715102
5-[[1-[(2-chlorophenyl)methyl]-2,3-dihydroindol-5-yl]methylidene]-1-(2-phenylethyl)-1,3-diazinane-2,4,6-trione
CID 1399805
5-[(3-hydroxyphenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 873245
5-[[1-[(2-chlorophenyl)methyl]-2,3-dihydroindol-5-yl]methylidene]-1-(4-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 4518451
4-[(1-butyl-2,3-dihydroindol-5-yl)methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid
CID 76574437
(5E)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 126052456
(5E)-5-[(3,5-dibromo-4-prop-2-ynoxyphenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 126053201

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(3-chloropropyl)-2,3-dihydroindol-5-yl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[1-(3-chloropropyl)-2,3-dihydroindol-5-yl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione (CID 4639445) is 5-[[1-(3-chloropropyl)-2,3-dihydroindol-5-yl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[1-(3-chloropropyl)-2,3-dihydroindol-5-yl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[1-(3-chloropropyl)-2,3-dihydroindol-5-yl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(c2ccccc2)C(=O)C1=Cc1ccc2c(c1)CCN2CCCCl.
What is the InChIKey of 5-[[1-(3-chloropropyl)-2,3-dihydroindol-5-yl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione?
The InChIKey is JEQYIFDOJMYVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O3/c23-10-4-11-25-12-9-16-13-15(7-8-19(16)25)14-18-20(27)24-22(29)26(21(18)28)17-5-2-1-3-6-17/h1-3,5-8,13-14H,4,9-12H2,(H,24,27,29).
What are the key properties of 5-[[1-(3-chloropropyl)-2,3-dihydroindol-5-yl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione?
5-[[1-(3-chloropropyl)-2,3-dihydroindol-5-yl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione has a molecular weight of 409.87 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(3-chloropropyl)-2,3-dihydroindol-5-yl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 4639445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).