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

C22H18N4O4 — CID 6378027

IUPAC2-[3-[(Z)-[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide
SMILESCc1ccc(N2C(=O)NC(=O)/C(=C/c3cn(CC(N)=O)c4ccccc34)C2=O)cc1
InChIInChI=1S/C22H18N4O4/c1-13-6-8-15(9-7-13)26-21(29)17(20(28)24-22(26)30)10-14-11-25(12-19(23)27)18-5-3-2-4-16(14)18/h2-11H,12H2,1H3,(H2,23,27)(H,24,28,30)/b17-10-
InChIKeyLTBAXSPEQCPEGO-YVLHZVERSA-N
MW402.41 g/mol
LogP2.10
Rot. Bonds4

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

2-[3-[(Z)-[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide (PubChem CID 6378027) has the molecular formula C22H18N4O4 and a molecular weight of 402.41 g/mol. Its IUPAC name is 2-[3-[(Z)-[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide.

Molecular Properties

Compound Name2-[3-[(Z)-[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide
PubChem CID6378027
Molecular FormulaC22H18N4O4
Molecular Weight402.41 g/mol
Exact Mass402.13
IUPAC Name2-[3-[(Z)-[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide
SMILESCc1ccc(N2C(=O)NC(=O)/C(=C/c3cn(CC(N)=O)c4ccccc34)C2=O)cc1
InChIInChI=1S/C22H18N4O4/c1-13-6-8-15(9-7-13)26-21(29)17(20(28)24-22(26)30)10-14-11-25(12-19(23)27)18-5-3-2-4-16(14)18/h2-11H,12H2,1H3,(H2,23,27)(H,24,28,30)/b17-10-
InChIKeyLTBAXSPEQCPEGO-YVLHZVERSA-N
XLogP2.10
TPSA114.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 52.10
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'}

Analyze 2-[3-[(Z)-[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[3-[[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate
CID 3890146
2-[3-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide
CID 124550495
2-[3-[(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]indol-1-yl]acetamide
CID 4556815
2-[3-[[1-(3,5-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide
CID 3491789
2-[3-[[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide
CID 5003949
2-[3-[(E)-[1-(4-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide
CID 124549382
methyl 2-[3-[[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate
CID 3142401
2-[3-[(E)-[1-(2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide
CID 124550805
methyl 5-[[3-[(E)-[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate
CID 126396663
2-[3-[[1-(4-bromo-3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetic acid
CID 1269392
(5E)-1-(4-chlorophenyl)-5-[(1-ethylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1363624
1-(4-methylphenyl)-5-[(1-propylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3827109

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(Z)-[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide?
The IUPAC name of 2-[3-[(Z)-[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide (CID 6378027) is 2-[3-[(Z)-[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide.
What is the SMILES notation for 2-[3-[(Z)-[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide?
The canonical SMILES for 2-[3-[(Z)-[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide is Cc1ccc(N2C(=O)NC(=O)/C(=C/c3cn(CC(N)=O)c4ccccc34)C2=O)cc1.
What is the InChIKey of 2-[3-[(Z)-[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide?
The InChIKey is LTBAXSPEQCPEGO-YVLHZVERSA-N. The full InChI is InChI=1S/C22H18N4O4/c1-13-6-8-15(9-7-13)26-21(29)17(20(28)24-22(26)30)10-14-11-25(12-19(23)27)18-5-3-2-4-16(14)18/h2-11H,12H2,1H3,(H2,23,27)(H,24,28,30)/b17-10-.
What are the key properties of 2-[3-[(Z)-[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide?
2-[3-[(Z)-[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide has a molecular weight of 402.41 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(Z)-[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide is sourced from PubChem (CID 6378027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).