methyl 2-[3-[[1-(2,3-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate

C24H21N3O5 — CID 1372308

IUPACmethyl 2-[3-[[1-(2,3-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate
SMILESCOC(=O)Cn1cc(C=C2C(=O)NC(=O)N(c3cccc(C)c3C)C2=O)c2ccccc21
InChIInChI=1S/C24H21N3O5/c1-14-7-6-10-19(15(14)2)27-23(30)18(22(29)25-24(27)31)11-16-12-26(13-21(28)32-3)20-9-5-4-8-17(16)20/h4-12H,13H2,1-3H3,(H,25,29,31)
InChIKeyODNVGUDGEPHTRY-UHFFFAOYSA-N
MW431.45 g/mol
LogP3.10
Rot. Bonds4

About methyl 2-[3-[[1-(2,3-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate

methyl 2-[3-[[1-(2,3-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate (PubChem CID 1372308) has the molecular formula C24H21N3O5 and a molecular weight of 431.45 g/mol. Its IUPAC name is methyl 2-[3-[[1-(2,3-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[[1-(2,3-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate
PubChem CID1372308
Molecular FormulaC24H21N3O5
Molecular Weight431.45 g/mol
Exact Mass431.15
IUPAC Namemethyl 2-[3-[[1-(2,3-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate
SMILESCOC(=O)Cn1cc(C=C2C(=O)NC(=O)N(c3cccc(C)c3C)C2=O)c2ccccc21
InChIInChI=1S/C24H21N3O5/c1-14-7-6-10-19(15(14)2)27-23(30)18(22(29)25-24(27)31)11-16-12-26(13-21(28)32-3)20-9-5-4-8-17(16)20/h4-12H,13H2,1-3H3,(H,25,29,31)
InChIKeyODNVGUDGEPHTRY-UHFFFAOYSA-N
XLogP3.10
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 53.10
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

methyl 2-[3-[[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate
CID 3142401
methyl 2-[3-[(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]indol-1-yl]acetate
CID 1357150
methyl 2-[3-[(E)-[1-(3-chloro-4-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate
CID 126237831
ethyl 2-[3-[[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate
CID 3890146
(5E)-1-(2-methylphenyl)-5-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 21377792
2-[3-[[1-(2,3-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetonitrile
CID 3985870
2-[3-[(E)-[1-(2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide
CID 124550805
methyl 2-[3-[[1-(3-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate
CID 1372771
(5E)-1-(2-methylphenyl)-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1329950
1-(2-methylphenyl)-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 2924855
(5E)-1-(2,3-dimethylphenyl)-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126133650
ethyl 2-[3-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate
CID 1341368

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[1-(2,3-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate?
The IUPAC name of methyl 2-[3-[[1-(2,3-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate (CID 1372308) is methyl 2-[3-[[1-(2,3-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate.
What is the SMILES notation for methyl 2-[3-[[1-(2,3-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate?
The canonical SMILES for methyl 2-[3-[[1-(2,3-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate is COC(=O)Cn1cc(C=C2C(=O)NC(=O)N(c3cccc(C)c3C)C2=O)c2ccccc21.
What is the InChIKey of methyl 2-[3-[[1-(2,3-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate?
The InChIKey is ODNVGUDGEPHTRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O5/c1-14-7-6-10-19(15(14)2)27-23(30)18(22(29)25-24(27)31)11-16-12-26(13-21(28)32-3)20-9-5-4-8-17(16)20/h4-12H,13H2,1-3H3,(H,25,29,31).
What are the key properties of methyl 2-[3-[[1-(2,3-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate?
methyl 2-[3-[[1-(2,3-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate has a molecular weight of 431.45 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[[1-(2,3-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate is sourced from PubChem (CID 1372308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).