2-[3-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide

C23H20N4O5 — CID 124550495

IUPAC2-[3-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide
SMILESCCOc1ccc(N2C(=O)NC(=O)/C(=C\c3cn(CC(N)=O)c4ccccc34)C2=O)cc1
InChIInChI=1S/C23H20N4O5/c1-2-32-16-9-7-15(8-10-16)27-22(30)18(21(29)25-23(27)31)11-14-12-26(13-20(24)28)19-6-4-3-5-17(14)19/h3-12H,2,13H2,1H3,(H2,24,28)(H,25,29,31)/b18-11+
InChIKeyMIMMSWCMXJEEHJ-WOJGMQOQSA-N
MW432.44 g/mol
LogP2.19
Rot. Bonds6

About 2-[3-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide

2-[3-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide (PubChem CID 124550495) has the molecular formula C23H20N4O5 and a molecular weight of 432.44 g/mol. Its IUPAC name is 2-[3-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide.

Molecular Properties

Compound Name2-[3-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide
PubChem CID124550495
Molecular FormulaC23H20N4O5
Molecular Weight432.44 g/mol
Exact Mass432.14
IUPAC Name2-[3-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide
SMILESCCOc1ccc(N2C(=O)NC(=O)/C(=C\c3cn(CC(N)=O)c4ccccc34)C2=O)cc1
InChIInChI=1S/C23H20N4O5/c1-2-32-16-9-7-15(8-10-16)27-22(30)18(21(29)25-23(27)31)11-14-12-26(13-20(24)28)19-6-4-3-5-17(14)19/h3-12H,2,13H2,1H3,(H2,24,28)(H,25,29,31)/b18-11+
InChIKeyMIMMSWCMXJEEHJ-WOJGMQOQSA-N
XLogP2.19
TPSA123.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.44
LogP ≤ 52.19
H-Bond Donors ≤ 52
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

2-[3-[(E)-[1-(4-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide
CID 124549382
2-[3-[(Z)-[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide
CID 6378027
2-[3-[[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide
CID 1366404
2-[3-[[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide
CID 5003949
ethyl 2-[3-[[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate
CID 3890146
2-[3-[(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]indol-1-yl]acetamide
CID 4556815
methyl 2-[3-[[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate
CID 3142401
2-[3-[[1-(4-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-(2-methoxyethyl)acetamide
CID 3143602
5-[[1-[2-(4-chlorophenoxy)ethyl]indol-3-yl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 3709886
2-[3-[[1-(3,5-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide
CID 3491789
(5E)-1-(4-chlorophenyl)-5-[(1-ethylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1363624
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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide?
The IUPAC name of 2-[3-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide (CID 124550495) is 2-[3-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide.
What is the SMILES notation for 2-[3-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide?
The canonical SMILES for 2-[3-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide is CCOc1ccc(N2C(=O)NC(=O)/C(=C\c3cn(CC(N)=O)c4ccccc34)C2=O)cc1.
What is the InChIKey of 2-[3-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide?
The InChIKey is MIMMSWCMXJEEHJ-WOJGMQOQSA-N. The full InChI is InChI=1S/C23H20N4O5/c1-2-32-16-9-7-15(8-10-16)27-22(30)18(21(29)25-23(27)31)11-14-12-26(13-20(24)28)19-6-4-3-5-17(14)19/h3-12H,2,13H2,1H3,(H2,24,28)(H,25,29,31)/b18-11+.
What are the key properties of 2-[3-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide?
2-[3-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide has a molecular weight of 432.44 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide is sourced from PubChem (CID 124550495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).