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

C23H18N4O3 — CID 126383659

IUPAC2-[3-[(E)-[1-(2-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetonitrile
SMILESCCc1ccccc1N1C(=O)NC(=O)/C(=C\c2cn(CC#N)c3ccccc23)C1=O
InChIInChI=1S/C23H18N4O3/c1-2-15-7-3-5-9-19(15)27-22(29)18(21(28)25-23(27)30)13-16-14-26(12-11-24)20-10-6-4-8-17(16)20/h3-10,13-14H,2,12H2,1H3,(H,25,28,30)/b18-13+
InChIKeyVDNKLECFRVTOIJ-QGOAFFKASA-N
MW398.42 g/mol
LogP3.39
Rot. Bonds4

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

2-[3-[(E)-[1-(2-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetonitrile (PubChem CID 126383659) has the molecular formula C23H18N4O3 and a molecular weight of 398.42 g/mol. Its IUPAC name is 2-[3-[(E)-[1-(2-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-[(E)-[1-(2-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetonitrile
PubChem CID126383659
Molecular FormulaC23H18N4O3
Molecular Weight398.42 g/mol
Exact Mass398.14
IUPAC Name2-[3-[(E)-[1-(2-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetonitrile
SMILESCCc1ccccc1N1C(=O)NC(=O)/C(=C\c2cn(CC#N)c3ccccc23)C1=O
InChIInChI=1S/C23H18N4O3/c1-2-15-7-3-5-9-19(15)27-22(29)18(21(28)25-23(27)30)13-16-14-26(12-11-24)20-10-6-4-8-17(16)20/h3-10,13-14H,2,12H2,1H3,(H,25,28,30)/b18-13+
InChIKeyVDNKLECFRVTOIJ-QGOAFFKASA-N
XLogP3.39
TPSA95.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 53.39
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-[[1-(2,3-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetonitrile
CID 3985870
1-(2,3-dichlorophenyl)-5-[(1-prop-2-ynylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1307487
(5E)-1-(2-methylphenyl)-5-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 21377792
2-[[3-[(E)-[1-(2,3-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]methyl]benzonitrile
CID 126102515
(5E)-5-[(1-benzylindol-3-yl)methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 2221161
(5E)-1-(4-chlorophenyl)-5-[(1-ethylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1363624
(5E)-5-[(1-benzylindol-3-yl)methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione
CID 126074920
1-(2-methylphenyl)-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 2924855
(5E)-1-(2-methylphenyl)-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1329950
5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione
CID 1329322
1-(2-ethylphenyl)-5-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 4272060
methyl 2-[3-[[1-(2,3-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate
CID 1372308

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-[1-(2-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetonitrile?
The IUPAC name of 2-[3-[(E)-[1-(2-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetonitrile (CID 126383659) is 2-[3-[(E)-[1-(2-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetonitrile.
What is the SMILES notation for 2-[3-[(E)-[1-(2-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetonitrile?
The canonical SMILES for 2-[3-[(E)-[1-(2-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetonitrile is CCc1ccccc1N1C(=O)NC(=O)/C(=C\c2cn(CC#N)c3ccccc23)C1=O.
What is the InChIKey of 2-[3-[(E)-[1-(2-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetonitrile?
The InChIKey is VDNKLECFRVTOIJ-QGOAFFKASA-N. The full InChI is InChI=1S/C23H18N4O3/c1-2-15-7-3-5-9-19(15)27-22(29)18(21(28)25-23(27)30)13-16-14-26(12-11-24)20-10-6-4-8-17(16)20/h3-10,13-14H,2,12H2,1H3,(H,25,28,30)/b18-13+.
What are the key properties of 2-[3-[(E)-[1-(2-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetonitrile?
2-[3-[(E)-[1-(2-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetonitrile has a molecular weight of 398.42 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(E)-[1-(2-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetonitrile is sourced from PubChem (CID 126383659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).