(4E)-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuten-1-olate

C28H28N2O2 — CID 13008132

IUPAC(4E)-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuten-1-olate
SMILESCN1/C(=C\C2=C([O-])/C(=C\C3=[N+](C)c4ccccc4C3(C)C)C2=O)C(C)(C)c2ccccc21
InChIInChI=1S/C28H28N2O2/c1-27(2)19-11-7-9-13-21(19)29(5)23(27)15-17-25(31)18(26(17)32)16-24-28(3,4)20-12-8-10-14-22(20)30(24)6/h7-16H,1-6H3
InChIKeyYOYCQJDHFJMODW-UHFFFAOYSA-N
MW424.54 g/mol
LogP4.13
Rot. Bonds2

About (4E)-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuten-1-olate

(4E)-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuten-1-olate (PubChem CID 13008132) has the molecular formula C28H28N2O2 and a molecular weight of 424.54 g/mol. Its IUPAC name is (4E)-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuten-1-olate.

Molecular Properties

Compound Name(4E)-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuten-1-olate
PubChem CID13008132
Molecular FormulaC28H28N2O2
Molecular Weight424.54 g/mol
Exact Mass424.22
IUPAC Name(4E)-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuten-1-olate
SMILESCN1/C(=C\C2=C([O-])/C(=C\C3=[N+](C)c4ccccc4C3(C)C)C2=O)C(C)(C)c2ccccc21
InChIInChI=1S/C28H28N2O2/c1-27(2)19-11-7-9-13-21(19)29(5)23(27)15-17-25(31)18(26(17)32)16-24-28(3,4)20-12-8-10-14-22(20)30(24)6/h7-16H,1-6H3
InChIKeyYOYCQJDHFJMODW-UHFFFAOYSA-N
XLogP4.13
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (4E)-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuten-1-olate with MolForge

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Related Compounds

3-oxo-4-((1,3,3-trimethyl-3H-indol-1-ium-2-yl)methylene)-2-((1,3,3-trimethylindolin-2-ylidene)methyl)cyclobut-1-en-1-olate
CID 24191682
(4Z)-4-[(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(E)-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
CID 59885201
(4Z)-4-[(5-bromo-1-butyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(5-bromo-1-butyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
CID 127031055
(4Z)-4-[(1-butyl-5-iodo-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(1-butyl-5-iodo-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
CID 127031060
(4Z)-2-[(Z)-(3,3-dimethyl-1H-indol-2-ylidene)methyl]-4-[(3,3-dimethylindol-2-yl)methylidene]-3-hydroxycyclobut-2-en-1-one
CID 6916241
3H-Indolium, 2-(3-(1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)-1-propen-1-yl)-1,3,3-trimethyl-, acetate (1:1)
CID 94613
(4Z)-4-[(5-bromo-1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(Z)-(5-bromo-1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
CID 127029942
(4Z)-3-hydroxy-2-[(Z)-(5-iodo-3,3-dimethyl-1H-indol-2-ylidene)methyl]-4-[(5-iodo-3,3-dimethylindol-2-yl)methylidene]cyclobut-2-en-1-one
CID 127031057
(4Z)-4-[(1-ethyl-5-iodo-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(Z)-(1-ethyl-5-iodo-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
CID 127031058
(4Z)-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuten-1-olate
CID 18730364
4-((1-ethyl-3,3-dimethyl-3H-indol-1-ium-2-yl)methylene)-2-((1-ethyl-3,3-dimethylindolin-2-ylidene)methyl)-3-oxocyclobut-1-en-1-olate
CID 57968376
(4Z)-4-[(1-ethylbenzo[cd]indol-1-ium-2-yl)methylidene]-2-[(E)-(1-ethylbenzo[cd]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
CID 60090149

Frequently Asked Questions

What is the IUPAC name of (4E)-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuten-1-olate?
The IUPAC name of (4E)-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuten-1-olate (CID 13008132) is (4E)-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuten-1-olate.
What is the SMILES notation for (4E)-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuten-1-olate?
The canonical SMILES for (4E)-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuten-1-olate is CN1/C(=C\C2=C([O-])/C(=C\C3=[N+](C)c4ccccc4C3(C)C)C2=O)C(C)(C)c2ccccc21.
What is the InChIKey of (4E)-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuten-1-olate?
The InChIKey is YOYCQJDHFJMODW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O2/c1-27(2)19-11-7-9-13-21(19)29(5)23(27)15-17-25(31)18(26(17)32)16-24-28(3,4)20-12-8-10-14-22(20)30(24)6/h7-16H,1-6H3.
What are the key properties of (4E)-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuten-1-olate?
(4E)-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuten-1-olate has a molecular weight of 424.54 g/mol, XLogP of 4.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuten-1-olate is sourced from PubChem (CID 13008132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).