(5E)-1-cyclohexyl-5-[(1-propylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione

C22H25N3O3 — CID 1400750

IUPAC(5E)-1-cyclohexyl-5-[(1-propylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCCCn1cc(/C=C2\C(=O)NC(=O)N(C3CCCCC3)C2=O)c2ccccc21
InChIInChI=1S/C22H25N3O3/c1-2-12-24-14-15(17-10-6-7-11-19(17)24)13-18-20(26)23-22(28)25(21(18)27)16-8-4-3-5-9-16/h6-7,10-11,13-14,16H,2-5,8-9,12H2,1H3,(H,23,26,28)/b18-13+
InChIKeyQVKNMWPYIDGZQK-QGOAFFKASA-N
MW379.46 g/mol
LogP3.85
Rot. Bonds4

About (5E)-1-cyclohexyl-5-[(1-propylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione

(5E)-1-cyclohexyl-5-[(1-propylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 1400750) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is (5E)-1-cyclohexyl-5-[(1-propylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-1-cyclohexyl-5-[(1-propylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID1400750
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name(5E)-1-cyclohexyl-5-[(1-propylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCCCn1cc(/C=C2\C(=O)NC(=O)N(C3CCCCC3)C2=O)c2ccccc21
InChIInChI=1S/C22H25N3O3/c1-2-12-24-14-15(17-10-6-7-11-19(17)24)13-18-20(26)23-22(28)25(21(18)27)16-8-4-3-5-9-16/h6-7,10-11,13-14,16H,2-5,8-9,12H2,1H3,(H,23,26,28)/b18-13+
InChIKeyQVKNMWPYIDGZQK-QGOAFFKASA-N
XLogP3.85
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.85
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'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-1-cyclohexyl-5-[(1-propylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-1-cyclohexyl-5-[(1-propylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione (CID 1400750) is (5E)-1-cyclohexyl-5-[(1-propylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-1-cyclohexyl-5-[(1-propylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-1-cyclohexyl-5-[(1-propylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione is CCCn1cc(/C=C2\C(=O)NC(=O)N(C3CCCCC3)C2=O)c2ccccc21.
What is the InChIKey of (5E)-1-cyclohexyl-5-[(1-propylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is QVKNMWPYIDGZQK-QGOAFFKASA-N. The full InChI is InChI=1S/C22H25N3O3/c1-2-12-24-14-15(17-10-6-7-11-19(17)24)13-18-20(26)23-22(28)25(21(18)27)16-8-4-3-5-9-16/h6-7,10-11,13-14,16H,2-5,8-9,12H2,1H3,(H,23,26,28)/b18-13+.
What are the key properties of (5E)-1-cyclohexyl-5-[(1-propylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione?
(5E)-1-cyclohexyl-5-[(1-propylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 379.46 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-cyclohexyl-5-[(1-propylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 1400750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).