5-[[2-methyl-1-[2-(3-phenylphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C28H23N3O3S — CID 176898916

IUPAC5-[[2-methyl-1-[2-(3-phenylphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1c(C=C2C(=O)NC(=S)NC2=O)c2ccccc2n1CCOc1cccc(-c2ccccc2)c1
InChIInChI=1S/C28H23N3O3S/c1-18-23(17-24-26(32)29-28(35)30-27(24)33)22-12-5-6-13-25(22)31(18)14-15-34-21-11-7-10-20(16-21)19-8-3-2-4-9-19/h2-13,16-17H,14-15H2,1H3,(H2,29,30,32,33,35)
InChIKeyYQJCONDCVSOVIP-UHFFFAOYSA-N
MW481.58 g/mol
LogP4.61
Rot. Bonds6

About 5-[[2-methyl-1-[2-(3-phenylphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[[2-methyl-1-[2-(3-phenylphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 176898916) has the molecular formula C28H23N3O3S and a molecular weight of 481.58 g/mol. Its IUPAC name is 5-[[2-methyl-1-[2-(3-phenylphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[[2-methyl-1-[2-(3-phenylphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID176898916
Molecular FormulaC28H23N3O3S
Molecular Weight481.58 g/mol
Exact Mass481.15
IUPAC Name5-[[2-methyl-1-[2-(3-phenylphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1c(C=C2C(=O)NC(=S)NC2=O)c2ccccc2n1CCOc1cccc(-c2ccccc2)c1
InChIInChI=1S/C28H23N3O3S/c1-18-23(17-24-26(32)29-28(35)30-27(24)33)22-12-5-6-13-25(22)31(18)14-15-34-21-11-7-10-20(16-21)19-8-3-2-4-9-19/h2-13,16-17H,14-15H2,1H3,(H2,29,30,32,33,35)
InChIKeyYQJCONDCVSOVIP-UHFFFAOYSA-N
XLogP4.61
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.58
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-[[1-[2-[4-(dimethylamino)phenoxy]ethyl]-2-methylindol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 176898917
5-[[2-methyl-1-[2-[4-(trifluoromethyl)phenoxy]ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 176898902
5-[[1-[2-(3-fluorophenoxy)ethyl]-2-methylindol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 150080237
ethyl 2-[3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methylindol-1-yl]acetate
CID 1134859
2-methyl-1-[2-[3-(trifluoromethyl)phenoxy]ethyl]indole-3-carbaldehyde
CID 150305431
methyl 3-[2-(3-formyl-2-methylindol-1-yl)ethoxy]benzoate
CID 176898922
5-[[1-[2-(2-chlorophenoxy)ethyl]-2-methylindol-3-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 35261136
(2Z)-2-[[2-methyl-1-[2-(3-methylphenoxy)ethyl]indol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 35211846
5-imino-6-[[2-methyl-1-(2-phenoxyethyl)indol-3-yl]methylidene]-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 4527104
5-[(1,2-dimethylindol-3-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91213032
5-[[1-[2-(4-bromophenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1367798
5-[[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3566303

Frequently Asked Questions

What is the IUPAC name of 5-[[2-methyl-1-[2-(3-phenylphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[[2-methyl-1-[2-(3-phenylphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 176898916) is 5-[[2-methyl-1-[2-(3-phenylphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[[2-methyl-1-[2-(3-phenylphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[[2-methyl-1-[2-(3-phenylphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is Cc1c(C=C2C(=O)NC(=S)NC2=O)c2ccccc2n1CCOc1cccc(-c2ccccc2)c1.
What is the InChIKey of 5-[[2-methyl-1-[2-(3-phenylphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is YQJCONDCVSOVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O3S/c1-18-23(17-24-26(32)29-28(35)30-27(24)33)22-12-5-6-13-25(22)31(18)14-15-34-21-11-7-10-20(16-21)19-8-3-2-4-9-19/h2-13,16-17H,14-15H2,1H3,(H2,29,30,32,33,35).
What are the key properties of 5-[[2-methyl-1-[2-(3-phenylphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[[2-methyl-1-[2-(3-phenylphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 481.58 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-methyl-1-[2-(3-phenylphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 176898916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).