(4E)-2-[(E)-(1-butyl-5-carboxy-3,3-dimethylindol-2-ylidene)methyl]-4-[[3,3-dimethyl-1-(4,4,4-trifluorobutyl)indol-1-ium-2-yl]methylidene]-3-oxocyclobuten-1-olate

C35H37F3N2O4 — CID 139261497

IUPAC(4E)-2-[(E)-(1-butyl-5-carboxy-3,3-dimethylindol-2-ylidene)methyl]-4-[[3,3-dimethyl-1-(4,4,4-trifluorobutyl)indol-1-ium-2-yl]methylidene]-3-oxocyclobuten-1-olate
SMILESCCCCN1/C(=C/C2=C([O-])/C(=C\C3=[N+](CCCC(F)(F)F)c4ccccc4C3(C)C)C2=O)C(C)(C)c2cc(C(=O)O)ccc21
InChIInChI=1S/C35H37F3N2O4/c1-6-7-16-39-27-14-13-21(32(43)44)18-25(27)34(4,5)29(39)20-23-30(41)22(31(23)42)19-28-33(2,3)24-11-8-9-12-26(24)40(28)17-10-15-35(36,37)38/h8-9,11-14,18-20H,6-7,10,15-17H2,1-5H3,(H-,41,42,43,44)
InChIKeyNHFGMOZULJLBMK-UHFFFAOYSA-N
MW606.69 g/mol
LogP6.71
Rot. Bonds9

About (4E)-2-[(E)-(1-butyl-5-carboxy-3,3-dimethylindol-2-ylidene)methyl]-4-[[3,3-dimethyl-1-(4,4,4-trifluorobutyl)indol-1-ium-2-yl]methylidene]-3-oxocyclobuten-1-olate

(4E)-2-[(E)-(1-butyl-5-carboxy-3,3-dimethylindol-2-ylidene)methyl]-4-[[3,3-dimethyl-1-(4,4,4-trifluorobutyl)indol-1-ium-2-yl]methylidene]-3-oxocyclobuten-1-olate (PubChem CID 139261497) has the molecular formula C35H37F3N2O4 and a molecular weight of 606.69 g/mol. Its IUPAC name is (4E)-2-[(E)-(1-butyl-5-carboxy-3,3-dimethylindol-2-ylidene)methyl]-4-[[3,3-dimethyl-1-(4,4,4-trifluorobutyl)indol-1-ium-2-yl]methylidene]-3-oxocyclobuten-1-olate.

Molecular Properties

Compound Name(4E)-2-[(E)-(1-butyl-5-carboxy-3,3-dimethylindol-2-ylidene)methyl]-4-[[3,3-dimethyl-1-(4,4,4-trifluorobutyl)indol-1-ium-2-yl]methylidene]-3-oxocyclobuten-1-olate
PubChem CID139261497
Molecular FormulaC35H37F3N2O4
Molecular Weight606.69 g/mol
Exact Mass606.27
IUPAC Name(4E)-2-[(E)-(1-butyl-5-carboxy-3,3-dimethylindol-2-ylidene)methyl]-4-[[3,3-dimethyl-1-(4,4,4-trifluorobutyl)indol-1-ium-2-yl]methylidene]-3-oxocyclobuten-1-olate
SMILESCCCCN1/C(=C/C2=C([O-])/C(=C\C3=[N+](CCCC(F)(F)F)c4ccccc4C3(C)C)C2=O)C(C)(C)c2cc(C(=O)O)ccc21
InChIInChI=1S/C35H37F3N2O4/c1-6-7-16-39-27-14-13-21(32(43)44)18-25(27)34(4,5)29(39)20-23-30(41)22(31(23)42)19-28-33(2,3)24-11-8-9-12-26(24)40(28)17-10-15-35(36,37)38/h8-9,11-14,18-20H,6-7,10,15-17H2,1-5H3,(H-,41,42,43,44)
InChIKeyNHFGMOZULJLBMK-UHFFFAOYSA-N
XLogP6.71
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.69
LogP ≤ 56.71
H-Bond Donors ≤ 51
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)-(1-butyl-5-carboxy-3,3-dimethylindol-2-ylidene)methyl]-4-[[3,3-dimethyl-1-(4,4,4-trifluorobutyl)indol-1-ium-2-yl]methylidene]-3-oxocyclobuten-1-olate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4E)-2-[(E)-(1-butyl-5-carboxy-3,3-dimethylindol-2-ylidene)methyl]-4-[[3,3-dimethyl-1-(4,4,4-trifluorobutyl)indol-1-ium-2-yl]methylidene]-3-oxocyclobuten-1-olate?
The IUPAC name of (4E)-2-[(E)-(1-butyl-5-carboxy-3,3-dimethylindol-2-ylidene)methyl]-4-[[3,3-dimethyl-1-(4,4,4-trifluorobutyl)indol-1-ium-2-yl]methylidene]-3-oxocyclobuten-1-olate (CID 139261497) is (4E)-2-[(E)-(1-butyl-5-carboxy-3,3-dimethylindol-2-ylidene)methyl]-4-[[3,3-dimethyl-1-(4,4,4-trifluorobutyl)indol-1-ium-2-yl]methylidene]-3-oxocyclobuten-1-olate.
What is the SMILES notation for (4E)-2-[(E)-(1-butyl-5-carboxy-3,3-dimethylindol-2-ylidene)methyl]-4-[[3,3-dimethyl-1-(4,4,4-trifluorobutyl)indol-1-ium-2-yl]methylidene]-3-oxocyclobuten-1-olate?
The canonical SMILES for (4E)-2-[(E)-(1-butyl-5-carboxy-3,3-dimethylindol-2-ylidene)methyl]-4-[[3,3-dimethyl-1-(4,4,4-trifluorobutyl)indol-1-ium-2-yl]methylidene]-3-oxocyclobuten-1-olate is CCCCN1/C(=C/C2=C([O-])/C(=C\C3=[N+](CCCC(F)(F)F)c4ccccc4C3(C)C)C2=O)C(C)(C)c2cc(C(=O)O)ccc21.
What is the InChIKey of (4E)-2-[(E)-(1-butyl-5-carboxy-3,3-dimethylindol-2-ylidene)methyl]-4-[[3,3-dimethyl-1-(4,4,4-trifluorobutyl)indol-1-ium-2-yl]methylidene]-3-oxocyclobuten-1-olate?
The InChIKey is NHFGMOZULJLBMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37F3N2O4/c1-6-7-16-39-27-14-13-21(32(43)44)18-25(27)34(4,5)29(39)20-23-30(41)22(31(23)42)19-28-33(2,3)24-11-8-9-12-26(24)40(28)17-10-15-35(36,37)38/h8-9,11-14,18-20H,6-7,10,15-17H2,1-5H3,(H-,41,42,43,44).
What are the key properties of (4E)-2-[(E)-(1-butyl-5-carboxy-3,3-dimethylindol-2-ylidene)methyl]-4-[[3,3-dimethyl-1-(4,4,4-trifluorobutyl)indol-1-ium-2-yl]methylidene]-3-oxocyclobuten-1-olate?
(4E)-2-[(E)-(1-butyl-5-carboxy-3,3-dimethylindol-2-ylidene)methyl]-4-[[3,3-dimethyl-1-(4,4,4-trifluorobutyl)indol-1-ium-2-yl]methylidene]-3-oxocyclobuten-1-olate has a molecular weight of 606.69 g/mol, XLogP of 6.71, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-[(E)-(1-butyl-5-carboxy-3,3-dimethylindol-2-ylidene)methyl]-4-[[3,3-dimethyl-1-(4,4,4-trifluorobutyl)indol-1-ium-2-yl]methylidene]-3-oxocyclobuten-1-olate is sourced from PubChem (CID 139261497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).