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

C29H24N4O4 — CID 1265950

IUPACN-benzyl-2-[3-[(1-benzyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]acetamide
SMILESO=C(Cn1cc(C=C2C(=O)NC(=O)N(Cc3ccccc3)C2=O)c2ccccc21)NCc1ccccc1
InChIInChI=1S/C29H24N4O4/c34-26(30-16-20-9-3-1-4-10-20)19-32-18-22(23-13-7-8-14-25(23)32)15-24-27(35)31-29(37)33(28(24)36)17-21-11-5-2-6-12-21/h1-15,18H,16-17,19H2,(H,30,34)(H,31,35,37)
InChIKeyJCDGWXFVTONOKW-UHFFFAOYSA-N
MW492.54 g/mol
LogP3.62
Rot. Bonds7

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

N-benzyl-2-[3-[(1-benzyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]acetamide (PubChem CID 1265950) has the molecular formula C29H24N4O4 and a molecular weight of 492.54 g/mol. Its IUPAC name is N-benzyl-2-[3-[(1-benzyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[3-[(1-benzyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]acetamide
PubChem CID1265950
Molecular FormulaC29H24N4O4
Molecular Weight492.54 g/mol
Exact Mass492.18
IUPAC NameN-benzyl-2-[3-[(1-benzyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]acetamide
SMILESO=C(Cn1cc(C=C2C(=O)NC(=O)N(Cc3ccccc3)C2=O)c2ccccc21)NCc1ccccc1
InChIInChI=1S/C29H24N4O4/c34-26(30-16-20-9-3-1-4-10-20)19-32-18-22(23-13-7-8-14-25(23)32)15-24-27(35)31-29(37)33(28(24)36)17-21-11-5-2-6-12-21/h1-15,18H,16-17,19H2,(H,30,34)(H,31,35,37)
InChIKeyJCDGWXFVTONOKW-UHFFFAOYSA-N
XLogP3.62
TPSA100.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.54
LogP ≤ 53.62
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

N-benzyl-2-[3-[(Z)-(1-benzyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]acetamide
CID 1265951
2-[3-[(E)-(1-benzyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]acetic acid
CID 6512333
2-[3-[(E)-(1-benzyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]-N,N-diethylacetamide
CID 126149506
(5Z)-1-benzyl-5-[(1-propylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1402620
1-benzyl-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 4561290
1-benzyl-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1329245
2-[3-[(E)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetic acid
CID 6050647
1-benzyl-5-[[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 4618028
2-[3-[[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide
CID 2894766
2-[3-[(E)-(1-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]indol-1-yl]-N-phenylacetamide
CID 126396978
2-[3-[(2-oxo-1H-indol-3-ylidene)methyl]indol-1-yl]-N-(4-phenylbutyl)acetamide
CID 73159721
2-[3-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]indol-1-yl]-N-(3-phenylpropyl)acetamide
CID 11977997

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[3-[(1-benzyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]acetamide?
The IUPAC name of N-benzyl-2-[3-[(1-benzyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]acetamide (CID 1265950) is N-benzyl-2-[3-[(1-benzyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]acetamide.
What is the SMILES notation for N-benzyl-2-[3-[(1-benzyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]acetamide?
The canonical SMILES for N-benzyl-2-[3-[(1-benzyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]acetamide is O=C(Cn1cc(C=C2C(=O)NC(=O)N(Cc3ccccc3)C2=O)c2ccccc21)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[3-[(1-benzyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]acetamide?
The InChIKey is JCDGWXFVTONOKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N4O4/c34-26(30-16-20-9-3-1-4-10-20)19-32-18-22(23-13-7-8-14-25(23)32)15-24-27(35)31-29(37)33(28(24)36)17-21-11-5-2-6-12-21/h1-15,18H,16-17,19H2,(H,30,34)(H,31,35,37).
What are the key properties of N-benzyl-2-[3-[(1-benzyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]acetamide?
N-benzyl-2-[3-[(1-benzyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]acetamide has a molecular weight of 492.54 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[3-[(1-benzyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]acetamide is sourced from PubChem (CID 1265950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).