2-[3-[(E)-(1-benzyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]-N,N-diethylacetamide

C26H26N4O4 — CID 126149506

IUPAC2-[3-[(E)-(1-benzyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)Cn1cc(/C=C2\C(=O)NC(=O)N(Cc3ccccc3)C2=O)c2ccccc21
InChIInChI=1S/C26H26N4O4/c1-3-28(4-2)23(31)17-29-16-19(20-12-8-9-13-22(20)29)14-21-24(32)27-26(34)30(25(21)33)15-18-10-6-5-7-11-18/h5-14,16H,3-4,15,17H2,1-2H3,(H,27,32,34)/b21-14+
InChIKeyWBEIAAQVRJJLHL-KGENOOAVSA-N
MW458.52 g/mol
LogP3.17
Rot. Bonds7

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

2-[3-[(E)-(1-benzyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]-N,N-diethylacetamide (PubChem CID 126149506) has the molecular formula C26H26N4O4 and a molecular weight of 458.52 g/mol. Its IUPAC name is 2-[3-[(E)-(1-benzyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[3-[(E)-(1-benzyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]-N,N-diethylacetamide
PubChem CID126149506
Molecular FormulaC26H26N4O4
Molecular Weight458.52 g/mol
Exact Mass458.20
IUPAC Name2-[3-[(E)-(1-benzyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)Cn1cc(/C=C2\C(=O)NC(=O)N(Cc3ccccc3)C2=O)c2ccccc21
InChIInChI=1S/C26H26N4O4/c1-3-28(4-2)23(31)17-29-16-19(20-12-8-9-13-22(20)29)14-21-24(32)27-26(34)30(25(21)33)15-18-10-6-5-7-11-18/h5-14,16H,3-4,15,17H2,1-2H3,(H,27,32,34)/b21-14+
InChIKeyWBEIAAQVRJJLHL-KGENOOAVSA-N
XLogP3.17
TPSA91.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 53.17
H-Bond Donors ≤ 51
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

2-[3-[(E)-(1-benzyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]acetic acid
CID 6512333
(5Z)-1-benzyl-5-[(1-propylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1402620
N-benzyl-2-[3-[(Z)-(1-benzyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]acetamide
CID 1265951
N-benzyl-2-[3-[(1-benzyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]acetamide
CID 1265950
1-benzyl-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1329245
1-benzyl-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 4561290
1-benzyl-5-[[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 4618028
2-[3-[(E)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetic acid
CID 6050647
5-[(1-benzylindol-3-yl)methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1347542
2-[3-[[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide
CID 2894766
2-[3-[(Z)-[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N,N-diethylacetamide
CID 126147541
5-[(1-ethylindol-3-yl)methylidene]-1-hexyl-1,3-diazinane-2,4,6-trione
CID 3831481

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-(1-benzyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]-N,N-diethylacetamide?
The IUPAC name of 2-[3-[(E)-(1-benzyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]-N,N-diethylacetamide (CID 126149506) is 2-[3-[(E)-(1-benzyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]-N,N-diethylacetamide.
What is the SMILES notation for 2-[3-[(E)-(1-benzyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]-N,N-diethylacetamide?
The canonical SMILES for 2-[3-[(E)-(1-benzyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]-N,N-diethylacetamide is CCN(CC)C(=O)Cn1cc(/C=C2\C(=O)NC(=O)N(Cc3ccccc3)C2=O)c2ccccc21.
What is the InChIKey of 2-[3-[(E)-(1-benzyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]-N,N-diethylacetamide?
The InChIKey is WBEIAAQVRJJLHL-KGENOOAVSA-N. The full InChI is InChI=1S/C26H26N4O4/c1-3-28(4-2)23(31)17-29-16-19(20-12-8-9-13-22(20)29)14-21-24(32)27-26(34)30(25(21)33)15-18-10-6-5-7-11-18/h5-14,16H,3-4,15,17H2,1-2H3,(H,27,32,34)/b21-14+.
What are the key properties of 2-[3-[(E)-(1-benzyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]-N,N-diethylacetamide?
2-[3-[(E)-(1-benzyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]-N,N-diethylacetamide has a molecular weight of 458.52 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(E)-(1-benzyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]-N,N-diethylacetamide is sourced from PubChem (CID 126149506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).