(2E)-2-[[(3Z)-2-hydroxy-3-[[5-methoxycarbonyl-3,3-dimethyl-1-(4,4,4-trifluorobutyl)indol-1-ium-2-yl]methylidene]-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethyl-1-(4,4,4-trifluorobutyl)indole-5-carboxylic acid

C37H37F6N2O6+ — CID 177402524

IUPAC(2E)-2-[[(3Z)-2-hydroxy-3-[[5-methoxycarbonyl-3,3-dimethyl-1-(4,4,4-trifluorobutyl)indol-1-ium-2-yl]methylidene]-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethyl-1-(4,4,4-trifluorobutyl)indole-5-carboxylic acid
SMILESCOC(=O)c1ccc2c(c1)C(C)(C)C(/C=C1\C(=O)C(/C=C3/N(CCCC(F)(F)F)c4ccc(C(=O)O)cc4C3(C)C)=C1O)=[N+]2CCCC(F)(F)F
InChIInChI=1S/C37H36F6N2O6/c1-34(2)24-16-20(32(48)49)8-10-26(24)44(14-6-12-36(38,39)40)28(34)18-22-30(46)23(31(22)47)19-29-35(3,4)25-17-21(33(50)51-5)9-11-27(25)45(29)15-7-13-37(41,42)43/h8-11,16-19H,6-7,12-15H2,1-5H3,(H-,46,47,48,49)/p+1
InChIKeyAIFKKZMAIAVVOL-UHFFFAOYSA-O
MW719.70 g/mol
LogP8.24
Rot. Bonds10

About (2E)-2-[[(3Z)-2-hydroxy-3-[[5-methoxycarbonyl-3,3-dimethyl-1-(4,4,4-trifluorobutyl)indol-1-ium-2-yl]methylidene]-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethyl-1-(4,4,4-trifluorobutyl)indole-5-carboxylic acid

(2E)-2-[[(3Z)-2-hydroxy-3-[[5-methoxycarbonyl-3,3-dimethyl-1-(4,4,4-trifluorobutyl)indol-1-ium-2-yl]methylidene]-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethyl-1-(4,4,4-trifluorobutyl)indole-5-carboxylic acid (PubChem CID 177402524) has the molecular formula C37H37F6N2O6+ and a molecular weight of 719.70 g/mol. Its IUPAC name is (2E)-2-[[(3Z)-2-hydroxy-3-[[5-methoxycarbonyl-3,3-dimethyl-1-(4,4,4-trifluorobutyl)indol-1-ium-2-yl]methylidene]-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethyl-1-(4,4,4-trifluorobutyl)indole-5-carboxylic acid.

Molecular Properties

Compound Name(2E)-2-[[(3Z)-2-hydroxy-3-[[5-methoxycarbonyl-3,3-dimethyl-1-(4,4,4-trifluorobutyl)indol-1-ium-2-yl]methylidene]-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethyl-1-(4,4,4-trifluorobutyl)indole-5-carboxylic acid
PubChem CID177402524
Molecular FormulaC37H37F6N2O6+
Molecular Weight719.70 g/mol
Exact Mass719.26
IUPAC Name(2E)-2-[[(3Z)-2-hydroxy-3-[[5-methoxycarbonyl-3,3-dimethyl-1-(4,4,4-trifluorobutyl)indol-1-ium-2-yl]methylidene]-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethyl-1-(4,4,4-trifluorobutyl)indole-5-carboxylic acid
SMILESCOC(=O)c1ccc2c(c1)C(C)(C)C(/C=C1\C(=O)C(/C=C3/N(CCCC(F)(F)F)c4ccc(C(=O)O)cc4C3(C)C)=C1O)=[N+]2CCCC(F)(F)F
InChIInChI=1S/C37H36F6N2O6/c1-34(2)24-16-20(32(48)49)8-10-26(24)44(14-6-12-36(38,39)40)28(34)18-22-30(46)23(31(22)47)19-29-35(3,4)25-17-21(33(50)51-5)9-11-27(25)45(29)15-7-13-37(41,42)43/h8-11,16-19H,6-7,12-15H2,1-5H3,(H-,46,47,48,49)/p+1
InChIKeyAIFKKZMAIAVVOL-UHFFFAOYSA-O
XLogP8.24
TPSA107.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.70
LogP ≤ 58.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2E)-2-[[(3Z)-2-hydroxy-3-[[5-methoxycarbonyl-3,3-dimethyl-1-(4,4,4-trifluorobutyl)indol-1-ium-2-yl]methylidene]-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethyl-1-(4,4,4-trifluorobutyl)indole-5-carboxylic acid with MolForge

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Related Compounds

(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
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-[[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
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
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
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
1-[(4-carboxyphenyl)methyl]-2-[(Z)-[3-[(Z)-[1-[(4-carboxyphenyl)methyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindol-1-ium-5-sulfonate
CID 177384292
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
(4Z)-2-[(2E)-1-butyl-2-[[(3E)-3-[[1-butyl-5-[(3Z)-3-[(1-butyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindol-5-yl]-4-[(1-butyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-hydroxycyclobut-2-en-1-one
CID 177392053
4-[[1-[6-(3,5-dibromophenoxy)hexyl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[[3,3-dimethyl-1-(6-phenoxyhexyl)indol-2-ylidene]methyl]-3-hydroxycyclobut-2-en-1-one
CID 163801963
3-hydroxy-2-[[1-(2-methoxyethyl)-3,3,5-trimethylindol-2-ylidene]methyl]-4-[[3,3,5-trimethyl-1-(2-methylpropyl)indol-1-ium-2-yl]methylidene]cyclobut-2-en-1-one
CID 159061846
(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 (2E)-2-[[(3Z)-2-hydroxy-3-[[5-methoxycarbonyl-3,3-dimethyl-1-(4,4,4-trifluorobutyl)indol-1-ium-2-yl]methylidene]-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethyl-1-(4,4,4-trifluorobutyl)indole-5-carboxylic acid?
The IUPAC name of (2E)-2-[[(3Z)-2-hydroxy-3-[[5-methoxycarbonyl-3,3-dimethyl-1-(4,4,4-trifluorobutyl)indol-1-ium-2-yl]methylidene]-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethyl-1-(4,4,4-trifluorobutyl)indole-5-carboxylic acid (CID 177402524) is (2E)-2-[[(3Z)-2-hydroxy-3-[[5-methoxycarbonyl-3,3-dimethyl-1-(4,4,4-trifluorobutyl)indol-1-ium-2-yl]methylidene]-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethyl-1-(4,4,4-trifluorobutyl)indole-5-carboxylic acid.
What is the SMILES notation for (2E)-2-[[(3Z)-2-hydroxy-3-[[5-methoxycarbonyl-3,3-dimethyl-1-(4,4,4-trifluorobutyl)indol-1-ium-2-yl]methylidene]-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethyl-1-(4,4,4-trifluorobutyl)indole-5-carboxylic acid?
The canonical SMILES for (2E)-2-[[(3Z)-2-hydroxy-3-[[5-methoxycarbonyl-3,3-dimethyl-1-(4,4,4-trifluorobutyl)indol-1-ium-2-yl]methylidene]-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethyl-1-(4,4,4-trifluorobutyl)indole-5-carboxylic acid is COC(=O)c1ccc2c(c1)C(C)(C)C(/C=C1\C(=O)C(/C=C3/N(CCCC(F)(F)F)c4ccc(C(=O)O)cc4C3(C)C)=C1O)=[N+]2CCCC(F)(F)F.
What is the InChIKey of (2E)-2-[[(3Z)-2-hydroxy-3-[[5-methoxycarbonyl-3,3-dimethyl-1-(4,4,4-trifluorobutyl)indol-1-ium-2-yl]methylidene]-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethyl-1-(4,4,4-trifluorobutyl)indole-5-carboxylic acid?
The InChIKey is AIFKKZMAIAVVOL-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H36F6N2O6/c1-34(2)24-16-20(32(48)49)8-10-26(24)44(14-6-12-36(38,39)40)28(34)18-22-30(46)23(31(22)47)19-29-35(3,4)25-17-21(33(50)51-5)9-11-27(25)45(29)15-7-13-37(41,42)43/h8-11,16-19H,6-7,12-15H2,1-5H3,(H-,46,47,48,49)/p+1.
What are the key properties of (2E)-2-[[(3Z)-2-hydroxy-3-[[5-methoxycarbonyl-3,3-dimethyl-1-(4,4,4-trifluorobutyl)indol-1-ium-2-yl]methylidene]-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethyl-1-(4,4,4-trifluorobutyl)indole-5-carboxylic acid?
(2E)-2-[[(3Z)-2-hydroxy-3-[[5-methoxycarbonyl-3,3-dimethyl-1-(4,4,4-trifluorobutyl)indol-1-ium-2-yl]methylidene]-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethyl-1-(4,4,4-trifluorobutyl)indole-5-carboxylic acid has a molecular weight of 719.70 g/mol, XLogP of 8.24, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[(3Z)-2-hydroxy-3-[[5-methoxycarbonyl-3,3-dimethyl-1-(4,4,4-trifluorobutyl)indol-1-ium-2-yl]methylidene]-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethyl-1-(4,4,4-trifluorobutyl)indole-5-carboxylic acid is sourced from PubChem (CID 177402524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).