(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

C36H37N3O4 — CID 177499713

IUPAC(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
SMILESCCCC[N+]1=C(/C=C2/C(=O)C(/C=C3/N(CC)c4ccccc4C3(C)C)=C2[O-])C(C)(C)c2cc(/C=C(/C#N)C(=O)O)ccc21
InChIInChI=1S/C36H37N3O4/c1-7-9-16-39-29-15-14-22(17-23(21-37)34(42)43)18-27(29)36(5,6)31(39)20-25-32(40)24(33(25)41)19-30-35(3,4)26-12-10-11-13-28(26)38(30)8-2/h10-15,17-20H,7-9,16H2,1-6H3,(H-,40,41,42,43)/b23-17-
InChIKeyZULAFKRUMNFNFV-QJOMJCCJSA-N
MW575.71 g/mol
LogP5.68
Rot. Bonds8

About (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

(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 (PubChem CID 177499713) has the molecular formula C36H37N3O4 and a molecular weight of 575.71 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID177499713
Molecular FormulaC36H37N3O4
Molecular Weight575.71 g/mol
Exact Mass575.28
IUPAC Name(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
SMILESCCCC[N+]1=C(/C=C2/C(=O)C(/C=C3/N(CC)c4ccccc4C3(C)C)=C2[O-])C(C)(C)c2cc(/C=C(/C#N)C(=O)O)ccc21
InChIInChI=1S/C36H37N3O4/c1-7-9-16-39-29-15-14-22(17-23(21-37)34(42)43)18-27(29)36(5,6)31(39)20-25-32(40)24(33(25)41)19-30-35(3,4)26-12-10-11-13-28(26)38(30)8-2/h10-15,17-20H,7-9,16H2,1-6H3,(H-,40,41,42,43)/b23-17-
InChIKeyZULAFKRUMNFNFV-QJOMJCCJSA-N
XLogP5.68
TPSA107.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.71
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(4E)-4-[[5-[2-[5-[(Z)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]ethynyl]-1-dodecyl-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(Z)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
CID 177392875
(E)-2-cyano-3-[5-[2-[(Z)-[3-[(E)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethyl-1-octylindol-1-ium-5-yl]thiophen-2-yl]prop-2-enoic acid
CID 139261532
(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
2-[[3-[(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethyl-1-octylindol-1-ium-5-carboxylic acid
CID 76666854
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-(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
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
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
(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
[2-[4-[(1-butyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(1-ethyl-5-methoxy-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]-2-cyanoethenylidene]azanide
CID 174055714
2-[[5-[5-[(Z)-2-carboxy-3,3,3-trifluoroprop-1-enyl]thiophen-2-yl]-1-hexyl-3,3-dimethylindol-2-ylidene]methyl]-4-[(3,3-dimethyl-1-propylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate
CID 59600826
(4Z)-4-[(1-hex-5-ynyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(1-hex-5-ynyl-3,3-dimethylindol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one
CID 58325770

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCC[N+]1=C(/C=C2/C(=O)C(/C=C3/N(CC)c4ccccc4C3(C)C)=C2[O-])C(C)(C)c2cc(/C=C(/C#N)C(=O)O)ccc21.
What is the InChIKey of (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?
The InChIKey is ZULAFKRUMNFNFV-QJOMJCCJSA-N. The full InChI is InChI=1S/C36H37N3O4/c1-7-9-16-39-29-15-14-22(17-23(21-37)34(42)43)18-27(29)36(5,6)31(39)20-25-32(40)24(33(25)41)19-30-35(3,4)26-12-10-11-13-28(26)38(30)8-2/h10-15,17-20H,7-9,16H2,1-6H3,(H-,40,41,42,43)/b23-17-.
What are the key properties of (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?
(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 has a molecular weight of 575.71 g/mol, XLogP of 5.68, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 177499713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).