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

C22H28ClN3O3 — CID 3805219

IUPAC5-[[1-(3-chloropropyl)-2,3-dihydroindol-5-yl]methylidene]-1-hexyl-1,3-diazinane-2,4,6-trione
SMILESCCCCCCN1C(=O)NC(=O)C(=Cc2ccc3c(c2)CCN3CCCCl)C1=O
InChIInChI=1S/C22H28ClN3O3/c1-2-3-4-5-12-26-21(28)18(20(27)24-22(26)29)15-16-7-8-19-17(14-16)9-13-25(19)11-6-10-23/h7-8,14-15H,2-6,9-13H2,1H3,(H,24,27,29)
InChIKeyAKJYHDLUWLBWIY-UHFFFAOYSA-N
MW417.94 g/mol
LogP3.72
Rot. Bonds9

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

5-[[1-(3-chloropropyl)-2,3-dihydroindol-5-yl]methylidene]-1-hexyl-1,3-diazinane-2,4,6-trione (PubChem CID 3805219) has the molecular formula C22H28ClN3O3 and a molecular weight of 417.94 g/mol. Its IUPAC name is 5-[[1-(3-chloropropyl)-2,3-dihydroindol-5-yl]methylidene]-1-hexyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[1-(3-chloropropyl)-2,3-dihydroindol-5-yl]methylidene]-1-hexyl-1,3-diazinane-2,4,6-trione
PubChem CID3805219
Molecular FormulaC22H28ClN3O3
Molecular Weight417.94 g/mol
Exact Mass417.18
IUPAC Name5-[[1-(3-chloropropyl)-2,3-dihydroindol-5-yl]methylidene]-1-hexyl-1,3-diazinane-2,4,6-trione
SMILESCCCCCCN1C(=O)NC(=O)C(=Cc2ccc3c(c2)CCN3CCCCl)C1=O
InChIInChI=1S/C22H28ClN3O3/c1-2-3-4-5-12-26-21(28)18(20(27)24-22(26)29)15-16-7-8-19-17(14-16)9-13-25(19)11-6-10-23/h7-8,14-15H,2-6,9-13H2,1H3,(H,24,27,29)
InChIKeyAKJYHDLUWLBWIY-UHFFFAOYSA-N
XLogP3.72
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.94
LogP ≤ 53.72
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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-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-[(2-chlorophenyl)methyl]-2,3-dihydroindol-5-yl]methylidene]-1-(2-phenylethyl)-1,3-diazinane-2,4,6-trione
CID 1399805
1-butyl-5-[(3,4-dihydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6809515
5-[(1-ethyl-2,3-dihydroindol-5-yl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 3545424
2-[(5Z)-5-[(1-octadecyl-2,3-dihydroindol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 59464788
4-[(1-butyl-2,3-dihydroindol-5-yl)methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid
CID 76574437
1-butyl-5-[(4-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 153319176
2-[(5Z)-5-[(1-butyl-2,3-dihydroindol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 22269767
7'-[(1-ethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-1,3-dimethylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione
CID 4895336

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(3-chloropropyl)-2,3-dihydroindol-5-yl]methylidene]-1-hexyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[1-(3-chloropropyl)-2,3-dihydroindol-5-yl]methylidene]-1-hexyl-1,3-diazinane-2,4,6-trione (CID 3805219) is 5-[[1-(3-chloropropyl)-2,3-dihydroindol-5-yl]methylidene]-1-hexyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[1-(3-chloropropyl)-2,3-dihydroindol-5-yl]methylidene]-1-hexyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[1-(3-chloropropyl)-2,3-dihydroindol-5-yl]methylidene]-1-hexyl-1,3-diazinane-2,4,6-trione is CCCCCCN1C(=O)NC(=O)C(=Cc2ccc3c(c2)CCN3CCCCl)C1=O.
What is the InChIKey of 5-[[1-(3-chloropropyl)-2,3-dihydroindol-5-yl]methylidene]-1-hexyl-1,3-diazinane-2,4,6-trione?
The InChIKey is AKJYHDLUWLBWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O3/c1-2-3-4-5-12-26-21(28)18(20(27)24-22(26)29)15-16-7-8-19-17(14-16)9-13-25(19)11-6-10-23/h7-8,14-15H,2-6,9-13H2,1H3,(H,24,27,29).
What are the key properties of 5-[[1-(3-chloropropyl)-2,3-dihydroindol-5-yl]methylidene]-1-hexyl-1,3-diazinane-2,4,6-trione?
5-[[1-(3-chloropropyl)-2,3-dihydroindol-5-yl]methylidene]-1-hexyl-1,3-diazinane-2,4,6-trione has a molecular weight of 417.94 g/mol, XLogP of 3.72, 9 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-hexyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 3805219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).