(4E)-2-[(E)-[3,3-dimethyl-1-(3-methylbutyl)-5-(trifluoromethyl)indol-2-ylidene]methyl]-4-[[5-methoxy-3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]-3-oxocyclobuten-1-olate

C38H45F3N2O3 — CID 140609787

IUPAC(4E)-2-[(E)-[3,3-dimethyl-1-(3-methylbutyl)-5-(trifluoromethyl)indol-2-ylidene]methyl]-4-[[5-methoxy-3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]-3-oxocyclobuten-1-olate
SMILESCOc1ccc2c(c1)C(C)(C)C(/C=C1/C(=O)C(/C=C3/N(CCC(C)C)c4ccc(C(F)(F)F)cc4C3(C)C)=C1[O-])=[N+]2CCC(C)C
InChIInChI=1S/C38H45F3N2O3/c1-22(2)14-16-42-30-12-10-24(38(39,40)41)18-28(30)36(5,6)32(42)20-26-34(44)27(35(26)45)21-33-37(7,8)29-19-25(46-9)11-13-31(29)43(33)17-15-23(3)4/h10-13,18-23H,14-17H2,1-9H3
InChIKeySCYPGYSQJCWGML-UHFFFAOYSA-N
MW634.78 g/mol
LogP7.99
Rot. Bonds9

About (4E)-2-[(E)-[3,3-dimethyl-1-(3-methylbutyl)-5-(trifluoromethyl)indol-2-ylidene]methyl]-4-[[5-methoxy-3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]-3-oxocyclobuten-1-olate

(4E)-2-[(E)-[3,3-dimethyl-1-(3-methylbutyl)-5-(trifluoromethyl)indol-2-ylidene]methyl]-4-[[5-methoxy-3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]-3-oxocyclobuten-1-olate (PubChem CID 140609787) has the molecular formula C38H45F3N2O3 and a molecular weight of 634.78 g/mol. Its IUPAC name is (4E)-2-[(E)-[3,3-dimethyl-1-(3-methylbutyl)-5-(trifluoromethyl)indol-2-ylidene]methyl]-4-[[5-methoxy-3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]-3-oxocyclobuten-1-olate.

Molecular Properties

Compound Name(4E)-2-[(E)-[3,3-dimethyl-1-(3-methylbutyl)-5-(trifluoromethyl)indol-2-ylidene]methyl]-4-[[5-methoxy-3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]-3-oxocyclobuten-1-olate
PubChem CID140609787
Molecular FormulaC38H45F3N2O3
Molecular Weight634.78 g/mol
Exact Mass634.34
IUPAC Name(4E)-2-[(E)-[3,3-dimethyl-1-(3-methylbutyl)-5-(trifluoromethyl)indol-2-ylidene]methyl]-4-[[5-methoxy-3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]-3-oxocyclobuten-1-olate
SMILESCOc1ccc2c(c1)C(C)(C)C(/C=C1/C(=O)C(/C=C3/N(CCC(C)C)c4ccc(C(F)(F)F)cc4C3(C)C)=C1[O-])=[N+]2CCC(C)C
InChIInChI=1S/C38H45F3N2O3/c1-22(2)14-16-42-30-12-10-24(38(39,40)41)18-28(30)36(5,6)32(42)20-26-34(44)27(35(26)45)21-33-37(7,8)29-19-25(46-9)11-13-31(29)43(33)17-15-23(3)4/h10-13,18-23H,14-17H2,1-9H3
InChIKeySCYPGYSQJCWGML-UHFFFAOYSA-N
XLogP7.99
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.78
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4E)-2-[(E)-[3,3-dimethyl-1-(3-methylbutyl)-5-(trifluoromethyl)indol-2-ylidene]methyl]-4-[[5-methoxy-3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]-3-oxocyclobuten-1-olate with MolForge

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Related Compounds

(4E)-4-[[3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)indol-1-ium-2-yl]methylidene]-2-[(Z)-[3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)indol-2-ylidene]methyl]-3-methoxycyclobut-2-en-1-one
CID 88859364
(4E)-4-[[3,3-dimethyl-1-(3-methylbutyl)-4-nitroindol-1-ium-2-yl]methylidene]-2-[(Z)-[3,3-dimethyl-1-(3-methylbutyl)-4-(trifluoromethyl)indol-2-ylidene]methyl]-3-methoxycyclobut-2-en-1-one;2-[[3,3-dimethyl-1-(3-methylbutyl)-5-nitroindol-2-ylidene]methyl]-4-[[3,3-dimethyl-1-(3-methylbutyl)-4-(trifluoromethyl)indol-1-ium-2-yl]methylidene]-3-methoxycyclobut-2-en-1-one;2-[[3,3-dimethyl-1-(3-methylbutyl)-5-nitroindol-2-ylidene]methyl]-4-[[3,3-dimethyl-1-(3-methylbutyl)-5-(trifluoromethyl)indol-1-ium-2-yl]methylidene]-3-methoxycyclobut-2-en-1-one;3-methoxy-4-[(5-methoxy-3,3-dimethyl-1-propylindol-1-ium-2-yl)methylidene]-2-[(3,3,5-trimethyl-1-propylindol-2-ylidene)methyl]cyclobut-2-en-1-one
CID 159662363
(4E)-2-[(Z)-[1-benzyl-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]methyl]-4-[(1-benzyl-5-fluoro-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate
CID 140645188
4-[(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(5-methoxy-1,3,3-trimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
CID 59964430
(4E)-4-[[5-carboxy-3,3-dimethyl-1-(4,4,4-trifluorobutyl)indol-1-ium-2-yl]methylidene]-2-[(Z)-[5-carboxy-3,3-dimethyl-1-(4,4,4-trifluorobutyl)indol-2-ylidene]methyl]-3-oxocyclobuten-1-olate
CID 177385345
2-[(5-butyl-3,3-dimethyl-1-octylindol-2-ylidene)methyl]-4-[(3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate;2-[(5-tert-butyl-3,3-dimethyl-1-octylindol-2-ylidene)methyl]-4-[(1-dodecyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate;4-[(5-chloro-1-decyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-oxo-2-[(3,3,5-trimethyl-1-octylindol-2-ylidene)methyl]cyclobuten-1-olate;4-[(3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(1-dodecyl-5-methoxy-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
CID 158880843
4-[[5-fluoro-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]methylidene]-3-oxo-2-[(Z)-[3,3,5-trimethyl-1-[3-(trimethylazaniumyl)propyl]indol-2-ylidene]methyl]cyclobuten-1-olate
CID 158942246
4-[(3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(1-dodecyl-5-methoxy-3,3-dimethylindol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one
CID 123555043
(4Z)-3-(dicyanomethylidene)-2-[(E)-[1-(3,7-dimethyloctyl)-3,3-dimethylindol-2-ylidene]methyl]-4-[[1-(3,7-dimethyloctyl)-5-[[1-(3,7-dimethyloctyl)-2-[(Z)-[3-[(E)-[1-(3,7-dimethyloctyl)-3,3-dimethylindol-2-ylidene]methyl]-2-oxido-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindol-1-ium-5-yl]-[1-(3,7-dimethyloctyl)-2-[(E)-[3-[(E)-[1-(3,7-dimethyloctyl)-3,3-dimethylindol-2-ylidene]methyl]-2-oxido-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindol-1-ium-5-yl]amino]-3,3-dimethylindol-1-ium-2-yl]methylidene]cyclobuten-1-olate
CID 177479551
(4E)-2-[(Z)-[1-benzyl-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]methyl]-4-[(1-benzyl-5-fluoro-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-hydroxycyclobut-2-en-1-one
CID 90243031
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
2-[(5-chloro-3,3-dimethyl-1-octylindol-2-ylidene)methyl]-4-[(3,3-dimethyl-1-octyl-5-propan-2-yloxyindol-1-ium-2-yl)methylidene]-3-hydroxycyclobut-2-en-1-one
CID 123761277

Frequently Asked Questions

What is the IUPAC name of (4E)-2-[(E)-[3,3-dimethyl-1-(3-methylbutyl)-5-(trifluoromethyl)indol-2-ylidene]methyl]-4-[[5-methoxy-3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]-3-oxocyclobuten-1-olate?
The IUPAC name of (4E)-2-[(E)-[3,3-dimethyl-1-(3-methylbutyl)-5-(trifluoromethyl)indol-2-ylidene]methyl]-4-[[5-methoxy-3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]-3-oxocyclobuten-1-olate (CID 140609787) is (4E)-2-[(E)-[3,3-dimethyl-1-(3-methylbutyl)-5-(trifluoromethyl)indol-2-ylidene]methyl]-4-[[5-methoxy-3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]-3-oxocyclobuten-1-olate.
What is the SMILES notation for (4E)-2-[(E)-[3,3-dimethyl-1-(3-methylbutyl)-5-(trifluoromethyl)indol-2-ylidene]methyl]-4-[[5-methoxy-3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]-3-oxocyclobuten-1-olate?
The canonical SMILES for (4E)-2-[(E)-[3,3-dimethyl-1-(3-methylbutyl)-5-(trifluoromethyl)indol-2-ylidene]methyl]-4-[[5-methoxy-3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]-3-oxocyclobuten-1-olate is COc1ccc2c(c1)C(C)(C)C(/C=C1/C(=O)C(/C=C3/N(CCC(C)C)c4ccc(C(F)(F)F)cc4C3(C)C)=C1[O-])=[N+]2CCC(C)C.
What is the InChIKey of (4E)-2-[(E)-[3,3-dimethyl-1-(3-methylbutyl)-5-(trifluoromethyl)indol-2-ylidene]methyl]-4-[[5-methoxy-3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]-3-oxocyclobuten-1-olate?
The InChIKey is SCYPGYSQJCWGML-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45F3N2O3/c1-22(2)14-16-42-30-12-10-24(38(39,40)41)18-28(30)36(5,6)32(42)20-26-34(44)27(35(26)45)21-33-37(7,8)29-19-25(46-9)11-13-31(29)43(33)17-15-23(3)4/h10-13,18-23H,14-17H2,1-9H3.
What are the key properties of (4E)-2-[(E)-[3,3-dimethyl-1-(3-methylbutyl)-5-(trifluoromethyl)indol-2-ylidene]methyl]-4-[[5-methoxy-3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]-3-oxocyclobuten-1-olate?
(4E)-2-[(E)-[3,3-dimethyl-1-(3-methylbutyl)-5-(trifluoromethyl)indol-2-ylidene]methyl]-4-[[5-methoxy-3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]-3-oxocyclobuten-1-olate has a molecular weight of 634.78 g/mol, XLogP of 7.99, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-[(E)-[3,3-dimethyl-1-(3-methylbutyl)-5-(trifluoromethyl)indol-2-ylidene]methyl]-4-[[5-methoxy-3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]-3-oxocyclobuten-1-olate is sourced from PubChem (CID 140609787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).