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

C22H16FN3O5 — CID 3142401

IUPACmethyl 2-[3-[[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate
SMILESCOC(=O)Cn1cc(C=C2C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c2ccccc21
InChIInChI=1S/C22H16FN3O5/c1-31-19(27)12-25-11-13(16-4-2-3-5-18(16)25)10-17-20(28)24-22(30)26(21(17)29)15-8-6-14(23)7-9-15/h2-11H,12H2,1H3,(H,24,28,30)
InChIKeyDPTVVQCOAOWCTP-UHFFFAOYSA-N
MW421.38 g/mol
LogP2.62
Rot. Bonds4

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

methyl 2-[3-[[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate (PubChem CID 3142401) has the molecular formula C22H16FN3O5 and a molecular weight of 421.38 g/mol. Its IUPAC name is methyl 2-[3-[[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate
PubChem CID3142401
Molecular FormulaC22H16FN3O5
Molecular Weight421.38 g/mol
Exact Mass421.11
IUPAC Namemethyl 2-[3-[[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate
SMILESCOC(=O)Cn1cc(C=C2C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c2ccccc21
InChIInChI=1S/C22H16FN3O5/c1-31-19(27)12-25-11-13(16-4-2-3-5-18(16)25)10-17-20(28)24-22(30)26(21(17)29)15-8-6-14(23)7-9-15/h2-11H,12H2,1H3,(H,24,28,30)
InChIKeyDPTVVQCOAOWCTP-UHFFFAOYSA-N
XLogP2.62
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.38
LogP ≤ 52.62
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-[(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]indol-1-yl]acetate
CID 1357150
ethyl 2-[3-[[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate
CID 3890146
methyl 2-[3-[[1-(2,3-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate
CID 1372308
2-[3-[(Z)-[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide
CID 6378027
N-[4-[2-[3-[(Z)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]ethoxy]phenyl]acetamide
CID 56727962
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
2-[3-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide
CID 124550495
2-[3-[[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide
CID 1366404
1-(4-fluorophenyl)-5-[[1-[3-(3-methoxyphenoxy)propyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3766781
methyl 2-[3-[[1-(3-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate
CID 1372771
2-[3-[(E)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-(4-fluorophenyl)acetamide
CID 126387114
(5E)-1-(4-chlorophenyl)-5-[(1-ethylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1363624

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate?
The IUPAC name of methyl 2-[3-[[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate (CID 3142401) is methyl 2-[3-[[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate.
What is the SMILES notation for methyl 2-[3-[[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate?
The canonical SMILES for methyl 2-[3-[[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate is COC(=O)Cn1cc(C=C2C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c2ccccc21.
What is the InChIKey of methyl 2-[3-[[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate?
The InChIKey is DPTVVQCOAOWCTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN3O5/c1-31-19(27)12-25-11-13(16-4-2-3-5-18(16)25)10-17-20(28)24-22(30)26(21(17)29)15-8-6-14(23)7-9-15/h2-11H,12H2,1H3,(H,24,28,30).
What are the key properties of methyl 2-[3-[[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate?
methyl 2-[3-[[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate has a molecular weight of 421.38 g/mol, XLogP of 2.62, 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-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate is sourced from PubChem (CID 3142401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).