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

C28H29N3O5 — CID 6107992

IUPAC(5E)-1-cyclohexyl-5-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCOc1ccccc1OCCn1cc(/C=C2\C(=O)NC(=O)N(C3CCCCC3)C2=O)c2ccccc21
InChIInChI=1S/C28H29N3O5/c1-35-24-13-7-8-14-25(24)36-16-15-30-18-19(21-11-5-6-12-23(21)30)17-22-26(32)29-28(34)31(27(22)33)20-9-3-2-4-10-20/h5-8,11-14,17-18,20H,2-4,9-10,15-16H2,1H3,(H,29,32,34)/b22-17+
InChIKeyDHRVRCUAVJXZBR-OQKWZONESA-N
MW487.56 g/mol
LogP4.52
Rot. Bonds7

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

(5E)-1-cyclohexyl-5-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 6107992) has the molecular formula C28H29N3O5 and a molecular weight of 487.56 g/mol. Its IUPAC name is (5E)-1-cyclohexyl-5-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-1-cyclohexyl-5-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID6107992
Molecular FormulaC28H29N3O5
Molecular Weight487.56 g/mol
Exact Mass487.21
IUPAC Name(5E)-1-cyclohexyl-5-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCOc1ccccc1OCCn1cc(/C=C2\C(=O)NC(=O)N(C3CCCCC3)C2=O)c2ccccc21
InChIInChI=1S/C28H29N3O5/c1-35-24-13-7-8-14-25(24)36-16-15-30-18-19(21-11-5-6-12-23(21)30)17-22-26(32)29-28(34)31(27(22)33)20-9-3-2-4-10-20/h5-8,11-14,17-18,20H,2-4,9-10,15-16H2,1H3,(H,29,32,34)/b22-17+
InChIKeyDHRVRCUAVJXZBR-OQKWZONESA-N
XLogP4.52
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

(5E)-1-cyclohexyl-5-[(1-propylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1400750
(5E)-1-ethyl-5-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6525642
1-ethyl-5-[[1-[3-(2-methoxyphenoxy)propyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3249351
1-(2-methoxyethyl)-5-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91970238
5-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-1-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 3777945
4-[[3-[(Z)-(1-cyclopentyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]methyl]benzonitrile
CID 126200971
5-[[1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]methylidene]-1-ethyl-1,3-diazinane-2,4,6-trione
CID 4258236
1-cyclopentyl-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 78415939
1-cyclohexyl-5-[(2,5-dimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 4315836
(5Z)-1-cyclopropyl-5-[(1-propylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1390711
5-[(1-benzylindol-3-yl)methylidene]-1-cyclohexyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1388076
5-[[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1007566

Frequently Asked Questions

What is the IUPAC name of (5E)-1-cyclohexyl-5-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-1-cyclohexyl-5-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione (CID 6107992) is (5E)-1-cyclohexyl-5-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-1-cyclohexyl-5-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-1-cyclohexyl-5-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione is COc1ccccc1OCCn1cc(/C=C2\C(=O)NC(=O)N(C3CCCCC3)C2=O)c2ccccc21.
What is the InChIKey of (5E)-1-cyclohexyl-5-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is DHRVRCUAVJXZBR-OQKWZONESA-N. The full InChI is InChI=1S/C28H29N3O5/c1-35-24-13-7-8-14-25(24)36-16-15-30-18-19(21-11-5-6-12-23(21)30)17-22-26(32)29-28(34)31(27(22)33)20-9-3-2-4-10-20/h5-8,11-14,17-18,20H,2-4,9-10,15-16H2,1H3,(H,29,32,34)/b22-17+.
What are the key properties of (5E)-1-cyclohexyl-5-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?
(5E)-1-cyclohexyl-5-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 487.56 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-cyclohexyl-5-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 6107992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).