4-[[3-[[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]methyl]benzonitrile

C26H18N4O4 — CID 4563314

IUPAC4-[[3-[[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cc(C=C3C(=O)NC(=O)N(Cc4ccco4)C3=O)c3ccccc32)cc1
InChIInChI=1S/C26H18N4O4/c27-13-17-7-9-18(10-8-17)14-29-15-19(21-5-1-2-6-23(21)29)12-22-24(31)28-26(33)30(25(22)32)16-20-4-3-11-34-20/h1-12,15H,14,16H2,(H,28,31,33)
InChIKeyXTSQDXSCLAMHCQ-UHFFFAOYSA-N
MW450.45 g/mol
LogP3.82
Rot. Bonds5

About 4-[[3-[[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]methyl]benzonitrile

4-[[3-[[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]methyl]benzonitrile (PubChem CID 4563314) has the molecular formula C26H18N4O4 and a molecular weight of 450.45 g/mol. Its IUPAC name is 4-[[3-[[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[3-[[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]methyl]benzonitrile
PubChem CID4563314
Molecular FormulaC26H18N4O4
Molecular Weight450.45 g/mol
Exact Mass450.13
IUPAC Name4-[[3-[[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cc(C=C3C(=O)NC(=O)N(Cc4ccco4)C3=O)c3ccccc32)cc1
InChIInChI=1S/C26H18N4O4/c27-13-17-7-9-18(10-8-17)14-29-15-19(21-5-1-2-6-23(21)29)12-22-24(31)28-26(33)30(25(22)32)16-20-4-3-11-34-20/h1-12,15H,14,16H2,(H,28,31,33)
InChIKeyXTSQDXSCLAMHCQ-UHFFFAOYSA-N
XLogP3.82
TPSA108.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.45
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetic acid
CID 6050647
2-[3-[[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide
CID 2894766
(5Z)-1-(furan-2-ylmethyl)-5-[[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1395356
(5Z)-1-(furan-2-ylmethyl)-5-[[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1349399
4-[[3-[(Z)-(1-cyclopentyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]methyl]benzonitrile
CID 126200971
1-(furan-2-ylmethyl)-5-[[1-[3-(4-methylphenoxy)propyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3372192
(5Z)-1-(furan-2-ylmethyl)-5-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1321921
(5E)-1-(furan-2-ylmethyl)-5-[[1-[3-(2-methylphenoxy)propyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 6064855
5-[[1-[3-(2,4-dimethylphenoxy)propyl]indol-3-yl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 3578730
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
2-[3-[(E)-(1-benzyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]acetic acid
CID 6512333

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[3-[[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]methyl]benzonitrile (CID 4563314) is 4-[[3-[[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[3-[[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[3-[[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]methyl]benzonitrile is N#Cc1ccc(Cn2cc(C=C3C(=O)NC(=O)N(Cc4ccco4)C3=O)c3ccccc32)cc1.
What is the InChIKey of 4-[[3-[[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]methyl]benzonitrile?
The InChIKey is XTSQDXSCLAMHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N4O4/c27-13-17-7-9-18(10-8-17)14-29-15-19(21-5-1-2-6-23(21)29)12-22-24(31)28-26(33)30(25(22)32)16-20-4-3-11-34-20/h1-12,15H,14,16H2,(H,28,31,33).
What are the key properties of 4-[[3-[[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]methyl]benzonitrile?
4-[[3-[[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]methyl]benzonitrile has a molecular weight of 450.45 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 4563314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).