(4Z)-4-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(Z)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate

C30H32N2O2 — CID 14954117

IUPAC(4Z)-4-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(Z)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
SMILESCCN1/C(=C\C2=C([O-])/C(=C/C3=[N+](CC)c4ccccc4C3(C)C)C2=O)C(C)(C)c2ccccc21
InChIInChI=1S/C30H32N2O2/c1-7-31-23-15-11-9-13-21(23)29(3,4)25(31)17-19-27(33)20(28(19)34)18-26-30(5,6)22-14-10-12-16-24(22)32(26)8-2/h9-18H,7-8H2,1-6H3
InChIKeyBVLKBAGVEYPPBX-UHFFFAOYSA-N
MW452.60 g/mol
LogP4.91
Rot. Bonds4

About (4Z)-4-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(Z)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate

(4Z)-4-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(Z)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate (PubChem CID 14954117) has the molecular formula C30H32N2O2 and a molecular weight of 452.60 g/mol. Its IUPAC name is (4Z)-4-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(Z)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate.

Molecular Properties

Compound Name(4Z)-4-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(Z)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
PubChem CID14954117
Molecular FormulaC30H32N2O2
Molecular Weight452.60 g/mol
Exact Mass452.25
IUPAC Name(4Z)-4-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(Z)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
SMILESCCN1/C(=C\C2=C([O-])/C(=C/C3=[N+](CC)c4ccccc4C3(C)C)C2=O)C(C)(C)c2ccccc21
InChIInChI=1S/C30H32N2O2/c1-7-31-23-15-11-9-13-21(23)29(3,4)25(31)17-19-27(33)20(28(19)34)18-26-30(5,6)22-14-10-12-16-24(22)32(26)8-2/h9-18H,7-8H2,1-6H3
InChIKeyBVLKBAGVEYPPBX-UHFFFAOYSA-N
XLogP4.91
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 54.91
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 (4Z)-4-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(Z)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate with MolForge

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Related Compounds

(2Z)-1-ethyl-2-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-3,3-dimethylindole
CID 59197364
(4Z)-2-[(E)-(3,3-dimethyl-1-propylindol-2-ylidene)methyl]-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-olate
CID 58421179
4-[[1-(carboxymethyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[[1-(carboxymethyl)-3,3-dimethylindol-2-ylidene]methyl]-3-oxocyclobuten-1-olate
CID 59449465
4-[[1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(E)-[1-(5-carboxypentyl)-3,3-dimethylindol-2-ylidene]methyl]-3-oxocyclobuten-1-olate;methane
CID 157485605
(4Z)-4-[[1-[(3-boronophenyl)methyl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(Z)-[1-[(3-boronophenyl)methyl]-3,3-dimethylindol-2-ylidene]methyl]-3-oxocyclobuten-1-olate
CID 177455196
4-[[3,3-dimethyl-1-[2-[(2-nitrophenyl)methylsulfanyl]ethyl]indol-1-ium-2-yl]methylidene]-2-[[3,3-dimethyl-1-[2-[(2-nitrophenyl)methylsulfanyl]ethyl]indol-2-ylidene]methyl]-3-oxocyclobuten-1-olate
CID 58693297
(4E)-4-[(3,3-dimethyl-1-prop-2-ynylindol-1-ium-2-yl)methylidene]-2-[(E)-(3,3-dimethyl-1-prop-2-ynylindol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one
CID 53252304
(4Z)-4-[[1-(6-butoxy-6-oxohexyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(E)-[1-(6-butoxy-6-oxohexyl)-3,3-dimethylindol-2-ylidene]methyl]-3-oxocyclobuten-1-olate
CID 163355291
(4E)-4-[[1-(6-bromohexyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(E)-[3,3-dimethyl-1-(6-phenoxyhexyl)indol-2-ylidene]methyl]-3-oxocyclobuten-1-olate
CID 162702940
(4E)-4-[[1-butyl-5-[(Z)-2-carboxy-2-cyanoethenyl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(E)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
CID 177499713
2-[(5-bromo-1-hexyl-3,3-dimethylindol-2-ylidene)methyl]-4-[(1-hexyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate
CID 132938463
3-(butylamino)-2-[(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobut-2-en-1-one
CID 58915149

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(Z)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate?
The IUPAC name of (4Z)-4-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(Z)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate (CID 14954117) is (4Z)-4-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(Z)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate.
What is the SMILES notation for (4Z)-4-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(Z)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate?
The canonical SMILES for (4Z)-4-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(Z)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate is CCN1/C(=C\C2=C([O-])/C(=C/C3=[N+](CC)c4ccccc4C3(C)C)C2=O)C(C)(C)c2ccccc21.
What is the InChIKey of (4Z)-4-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(Z)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate?
The InChIKey is BVLKBAGVEYPPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O2/c1-7-31-23-15-11-9-13-21(23)29(3,4)25(31)17-19-27(33)20(28(19)34)18-26-30(5,6)22-14-10-12-16-24(22)32(26)8-2/h9-18H,7-8H2,1-6H3.
What are the key properties of (4Z)-4-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(Z)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate?
(4Z)-4-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(Z)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate has a molecular weight of 452.60 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(Z)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate is sourced from PubChem (CID 14954117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).