2-[3-[[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide

C27H19ClN4O4 — CID 2883553

IUPAC2-[3-[[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide
SMILESO=C(Cn1cc(C=C2C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)c2ccccc21)Nc1ccccc1
InChIInChI=1S/C27H19ClN4O4/c28-18-7-6-10-20(14-18)32-26(35)22(25(34)30-27(32)36)13-17-15-31(23-12-5-4-11-21(17)23)16-24(33)29-19-8-2-1-3-9-19/h1-15H,16H2,(H,29,33)(H,30,34,36)
InChIKeyQMCICPXPZONSNH-UHFFFAOYSA-N
MW498.93 g/mol
LogP4.60
Rot. Bonds5

About 2-[3-[[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide

2-[3-[[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide (PubChem CID 2883553) has the molecular formula C27H19ClN4O4 and a molecular weight of 498.93 g/mol. Its IUPAC name is 2-[3-[[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[3-[[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide
PubChem CID2883553
Molecular FormulaC27H19ClN4O4
Molecular Weight498.93 g/mol
Exact Mass498.11
IUPAC Name2-[3-[[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide
SMILESO=C(Cn1cc(C=C2C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)c2ccccc21)Nc1ccccc1
InChIInChI=1S/C27H19ClN4O4/c28-18-7-6-10-20(14-18)32-26(35)22(25(34)30-27(32)36)13-17-15-31(23-12-5-4-11-21(17)23)16-24(33)29-19-8-2-1-3-9-19/h1-15H,16H2,(H,29,33)(H,30,34,36)
InChIKeyQMCICPXPZONSNH-UHFFFAOYSA-N
XLogP4.60
TPSA100.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.93
LogP ≤ 54.60
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'}

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Related Compounds

3-[5-[[1-[2-(4-chloroanilino)-2-oxoethyl]indol-3-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 4593790
2-[3-[[1-(2-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide
CID 1366595
2-[3-[[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide
CID 1366404
2-[3-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide
CID 126220306
(5E)-1-(3-chlorophenyl)-5-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 6212755
2-[3-[(Z)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide
CID 1366303
2-[3-[(E)-[4,6-dioxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-(4-methylphenyl)acetamide
CID 126255393
2-[3-[(E)-(1-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]indol-1-yl]-N-phenylacetamide
CID 126396978
N-(2-methoxyethyl)-2-[3-[(E)-[1-(3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide
CID 2290958
2-[3-[(E)-[1-(2,4-dimethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide
CID 126099215
2-[3-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-(2-methoxyethyl)acetamide
CID 2291319
5-[(1-benzylindol-3-yl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 3819248

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide?
The IUPAC name of 2-[3-[[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide (CID 2883553) is 2-[3-[[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide.
What is the SMILES notation for 2-[3-[[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide?
The canonical SMILES for 2-[3-[[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide is O=C(Cn1cc(C=C2C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)c2ccccc21)Nc1ccccc1.
What is the InChIKey of 2-[3-[[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide?
The InChIKey is QMCICPXPZONSNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClN4O4/c28-18-7-6-10-20(14-18)32-26(35)22(25(34)30-27(32)36)13-17-15-31(23-12-5-4-11-21(17)23)16-24(33)29-19-8-2-1-3-9-19/h1-15H,16H2,(H,29,33)(H,30,34,36).
What are the key properties of 2-[3-[[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide?
2-[3-[[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide has a molecular weight of 498.93 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide is sourced from PubChem (CID 2883553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).