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

C39H53FN4O2+2 — CID 158942246

IUPAC4-[[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
SMILESCc1ccc2c(c1)C(C)(C)/C(=C/C1=C([O-])C(=CC3=[N+](CCC[N+](C)(C)C)c4ccc(F)cc4C3(C)C)C1=O)N2CCC[N+](C)(C)C
InChIInChI=1S/C39H53FN4O2/c1-26-14-16-32-30(22-26)38(2,3)34(41(32)18-12-20-43(6,7)8)24-28-36(45)29(37(28)46)25-35-39(4,5)31-23-27(40)15-17-33(31)42(35)19-13-21-44(9,10)11/h14-17,22-25H,12-13,18-21H2,1-11H3/q+2
InChIKeySHHVSVOUMBWWES-UHFFFAOYSA-N
MW628.88 g/mol
LogP5.51
Rot. Bonds10

About 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

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 (PubChem CID 158942246) has the molecular formula C39H53FN4O2+2 and a molecular weight of 628.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[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
PubChem CID158942246
Molecular FormulaC39H53FN4O2+2
Molecular Weight628.88 g/mol
Exact Mass628.41
IUPAC Name4-[[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
SMILESCc1ccc2c(c1)C(C)(C)/C(=C/C1=C([O-])C(=CC3=[N+](CCC[N+](C)(C)C)c4ccc(F)cc4C3(C)C)C1=O)N2CCC[N+](C)(C)C
InChIInChI=1S/C39H53FN4O2/c1-26-14-16-32-30(22-26)38(2,3)34(41(32)18-12-20-43(6,7)8)24-28-36(45)29(37(28)46)25-35-39(4,5)31-23-27(40)15-17-33(31)42(35)19-13-21-44(9,10)11/h14-17,22-25H,12-13,18-21H2,1-11H3/q+2
InChIKeySHHVSVOUMBWWES-UHFFFAOYSA-N
XLogP5.51
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.88
LogP ≤ 55.51
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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

3-[(2Z)-2-[[(3Z)-3-[[5-fluoro-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3,5-trimethylindol-1-yl]propyl-trimethylazanium
CID 122534714
3-[(2Z)-5-chloro-2-[[(3Z)-3-[[5-chloro-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium;ethane
CID 169145268
(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-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-(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
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
(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
(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
(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
6-[(2Z)-2-[[(3E)-3-[[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid
CID 13008127
2-[[2-(2-azanidylidene-1-isocyanoethenyl)-3-[[1-(5-carboxypentyl)-3,3,5-trimethylindol-2-ylidene]methyl]-4-oxocyclobut-2-en-1-ylidene]methyl]-1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-5-sulfonate
CID 72556911
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc2c(c1)C(C)(C)/C(=C/C1=C([O-])C(=CC3=[N+](CCC[N+](C)(C)C)c4ccc(F)cc4C3(C)C)C1=O)N2CCC[N+](C)(C)C.
What is the InChIKey of 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?
The InChIKey is SHHVSVOUMBWWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H53FN4O2/c1-26-14-16-32-30(22-26)38(2,3)34(41(32)18-12-20-43(6,7)8)24-28-36(45)29(37(28)46)25-35-39(4,5)31-23-27(40)15-17-33(31)42(35)19-13-21-44(9,10)11/h14-17,22-25H,12-13,18-21H2,1-11H3/q+2.
What are the key properties of 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?
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 has a molecular weight of 628.88 g/mol, XLogP of 5.51, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158942246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).