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

C26H22N4O3 — CID 126200971

IUPAC4-[[3-[(Z)-(1-cyclopentyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cc(/C=C3/C(=O)NC(=O)N(C4CCCC4)C3=O)c3ccccc32)cc1
InChIInChI=1S/C26H22N4O3/c27-14-17-9-11-18(12-10-17)15-29-16-19(21-7-3-4-8-23(21)29)13-22-24(31)28-26(33)30(25(22)32)20-5-1-2-6-20/h3-4,7-13,16,20H,1-2,5-6,15H2,(H,28,31,33)/b22-13-
InChIKeyLUMTXLRWSMWILP-XKZIYDEJSA-N
MW438.49 g/mol
LogP3.97
Rot. Bonds4

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

4-[[3-[(Z)-(1-cyclopentyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]methyl]benzonitrile (PubChem CID 126200971) has the molecular formula C26H22N4O3 and a molecular weight of 438.49 g/mol. Its IUPAC name is 4-[[3-[(Z)-(1-cyclopentyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[3-[(Z)-(1-cyclopentyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]methyl]benzonitrile
PubChem CID126200971
Molecular FormulaC26H22N4O3
Molecular Weight438.49 g/mol
Exact Mass438.17
IUPAC Name4-[[3-[(Z)-(1-cyclopentyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cc(/C=C3/C(=O)NC(=O)N(C4CCCC4)C3=O)c3ccccc32)cc1
InChIInChI=1S/C26H22N4O3/c27-14-17-9-11-18(12-10-17)15-29-16-19(21-7-3-4-8-23(21)29)13-22-24(31)28-26(33)30(25(22)32)20-5-1-2-6-20/h3-4,7-13,16,20H,1-2,5-6,15H2,(H,28,31,33)/b22-13-
InChIKeyLUMTXLRWSMWILP-XKZIYDEJSA-N
XLogP3.97
TPSA95.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 53.97
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

5-[(1-benzylindol-3-yl)methylidene]-1-cyclohexyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1388076
(5E)-1-cyclohexyl-5-[(1-propylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1400750
4-[[3-[[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]methyl]benzonitrile
CID 4563314
(5Z)-5-[(1-benzylindol-3-yl)methylidene]-3-cyclohexylimidazolidine-2,4-dione
CID 44713943
(5E)-1-cyclohexyl-5-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 6107992
2-[3-[(E)-(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 41140881
5-[(1-benzylindol-3-yl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 3819248
(5Z)-5-[(1-benzylindol-3-yl)methylidene]-3-cyclohexyl-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 44713939
(5E)-5-[(1-benzylindol-3-yl)methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 2221161
5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione
CID 1329322
1-(4-bromophenyl)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3748121
(5Z)-1-cyclopropyl-5-[(1-propylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1390711

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(Z)-(1-cyclopentyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[3-[(Z)-(1-cyclopentyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]methyl]benzonitrile (CID 126200971) is 4-[[3-[(Z)-(1-cyclopentyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[3-[(Z)-(1-cyclopentyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[3-[(Z)-(1-cyclopentyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]methyl]benzonitrile is N#Cc1ccc(Cn2cc(/C=C3/C(=O)NC(=O)N(C4CCCC4)C3=O)c3ccccc32)cc1.
What is the InChIKey of 4-[[3-[(Z)-(1-cyclopentyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]methyl]benzonitrile?
The InChIKey is LUMTXLRWSMWILP-XKZIYDEJSA-N. The full InChI is InChI=1S/C26H22N4O3/c27-14-17-9-11-18(12-10-17)15-29-16-19(21-7-3-4-8-23(21)29)13-22-24(31)28-26(33)30(25(22)32)20-5-1-2-6-20/h3-4,7-13,16,20H,1-2,5-6,15H2,(H,28,31,33)/b22-13-.
What are the key properties of 4-[[3-[(Z)-(1-cyclopentyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]methyl]benzonitrile?
4-[[3-[(Z)-(1-cyclopentyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]methyl]benzonitrile has a molecular weight of 438.49 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(Z)-(1-cyclopentyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 126200971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).