ethyl 2-[4-[[4-[(6E)-2-[2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-6-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexylidene]piperazin-4-ium-1-yl]methyl]-2,6-difluorophenoxy]acetate

C49H59F2N4O3+ — CID 159646250

IUPACethyl 2-[4-[[4-[(6E)-2-[2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-6-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexylidene]piperazin-4-ium-1-yl]methyl]-2,6-difluorophenoxy]acetate
SMILESCCOC(=O)COc1c(F)cc(CN2CC[N+](=C3C(=CC=C4N(CC)c5ccccc5C4(C)C)CCC/C3=C\C=C3\N(CC)c4ccccc4C3(C)C)CC2)cc1F
InChIInChI=1S/C49H59F2N4O3/c1-8-54-41-20-13-11-18-37(41)48(4,5)43(54)24-22-35-16-15-17-36(23-25-44-49(6,7)38-19-12-14-21-42(38)55(44)9-2)46(35)53-28-26-52(27-29-53)32-34-30-39(50)47(40(51)31-34)58-33-45(56)57-10-3/h11-14,18-25,30-31H,8-10,15-17,26-29,32-33H2,1-7H3/q+1
InChIKeyQPSKMTAHEMXEBJ-UHFFFAOYSA-N
MW790.03 g/mol
LogP9.62
Rot. Bonds10

About ethyl 2-[4-[[4-[(6E)-2-[2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-6-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexylidene]piperazin-4-ium-1-yl]methyl]-2,6-difluorophenoxy]acetate

ethyl 2-[4-[[4-[(6E)-2-[2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-6-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexylidene]piperazin-4-ium-1-yl]methyl]-2,6-difluorophenoxy]acetate (PubChem CID 159646250) has the molecular formula C49H59F2N4O3+ and a molecular weight of 790.03 g/mol. Its IUPAC name is ethyl 2-[4-[[4-[(6E)-2-[2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-6-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexylidene]piperazin-4-ium-1-yl]methyl]-2,6-difluorophenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[4-[(6E)-2-[2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-6-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexylidene]piperazin-4-ium-1-yl]methyl]-2,6-difluorophenoxy]acetate
PubChem CID159646250
Molecular FormulaC49H59F2N4O3+
Molecular Weight790.03 g/mol
Exact Mass789.45
IUPAC Nameethyl 2-[4-[[4-[(6E)-2-[2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-6-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexylidene]piperazin-4-ium-1-yl]methyl]-2,6-difluorophenoxy]acetate
SMILESCCOC(=O)COc1c(F)cc(CN2CC[N+](=C3C(=CC=C4N(CC)c5ccccc5C4(C)C)CCC/C3=C\C=C3\N(CC)c4ccccc4C3(C)C)CC2)cc1F
InChIInChI=1S/C49H59F2N4O3/c1-8-54-41-20-13-11-18-37(41)48(4,5)43(54)24-22-35-16-15-17-36(23-25-44-49(6,7)38-19-12-14-21-42(38)55(44)9-2)46(35)53-28-26-52(27-29-53)32-34-30-39(50)47(40(51)31-34)58-33-45(56)57-10-3/h11-14,18-25,30-31H,8-10,15-17,26-29,32-33H2,1-7H3/q+1
InChIKeyQPSKMTAHEMXEBJ-UHFFFAOYSA-N
XLogP9.62
TPSA48.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.03
LogP ≤ 59.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze ethyl 2-[4-[[4-[(6E)-2-[2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-6-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexylidene]piperazin-4-ium-1-yl]methyl]-2,6-difluorophenoxy]acetate with MolForge

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Related Compounds

ethyl 2-[4-[[4-[(6E)-2-[2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-6-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexylidene]piperazin-4-ium-1-yl]methyl]-2,6-diiodophenoxy]acetate iodide
CID 161453015
(2E)-2-[(2E)-2-[(3E)-2-[4-(2,4-dinitrophenyl)sulfanylpiperazin-1-ium-1-ylidene]-3-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexylidene]ethylidene]-1-ethyl-3,3-dimethylindole
CID 169116446
4-[(5E)-2-[2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopentylidene]morpholin-4-ium
CID 154008120
(2E)-1-dodecyl-2-[(2E)-2-[3-[2-(1-dodecyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-(4-ethylpiperazin-1-ium-1-ylidene)cyclopentylidene]ethylidene]-3,3-dimethylindole;(2E)-1-dodecyl-2-[(2E)-2-[3-[2-(1-dodecyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-piperidin-1-ium-1-ylidenecyclopentylidene]ethylidene]-3,3-dimethylindole
CID 158584564
(2E)-2-[(2E)-2-[(3E)-2-[4-(2,4-dinitrophenyl)sulfonylpiperazin-1-ium-1-ylidene]-3-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexylidene]ethylidene]-1-ethyl-3,3-dimethylindole
CID 122534841
(2E)-1-ethyl-2-[(2Z)-2-[5-[2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-4-piperazin-1-ium-1-ylidenethian-3-ylidene]ethylidene]-3,3-dimethylindole iodide
CID 174060169
[(6E)-2-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl] acetate
CID 10349426
1-[(2E,6E)-2-[(2Z)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-6-[(2Z)-2-[3,3,5-trimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexylidene]piperidin-1-ium-4-carboxylic acid
CID 58567020
[2-methyl-6-[(4-phenyldiazenylnaphthalen-1-yl)diazenyl]-1,3-dihydroperimidin-2-yl]methyl 4-[4-[(2E,6E)-2-[(2Z)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-6-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexylidene]piperazin-4-ium-1-yl]-4-oxobutanoate iodide
CID 171843369
(2E)-1,3,3-trimethyl-2-[(2E)-2-[2-(4-phenylpiperazin-1-ium-1-ylidene)-3-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexylidene]ethylidene]indole
CID 159607788
2-[2-[2-chloro-3-[2-[3,3-dimethyl-1-[(4-methylphenyl)methyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole
CID 72516952
sodium 3-[(2E)-2-[(2E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-1-(3-sulfonatopropyl)indol-2-ylidene]ethylidene]-2-piperazin-1-ium-1-ylidenecyclohexylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate
CID 77282677

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[4-[(6E)-2-[2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-6-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexylidene]piperazin-4-ium-1-yl]methyl]-2,6-difluorophenoxy]acetate?
The IUPAC name of ethyl 2-[4-[[4-[(6E)-2-[2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-6-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexylidene]piperazin-4-ium-1-yl]methyl]-2,6-difluorophenoxy]acetate (CID 159646250) is ethyl 2-[4-[[4-[(6E)-2-[2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-6-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexylidene]piperazin-4-ium-1-yl]methyl]-2,6-difluorophenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[[4-[(6E)-2-[2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-6-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexylidene]piperazin-4-ium-1-yl]methyl]-2,6-difluorophenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[[4-[(6E)-2-[2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-6-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexylidene]piperazin-4-ium-1-yl]methyl]-2,6-difluorophenoxy]acetate is CCOC(=O)COc1c(F)cc(CN2CC[N+](=C3C(=CC=C4N(CC)c5ccccc5C4(C)C)CCC/C3=C\C=C3\N(CC)c4ccccc4C3(C)C)CC2)cc1F.
What is the InChIKey of ethyl 2-[4-[[4-[(6E)-2-[2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-6-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexylidene]piperazin-4-ium-1-yl]methyl]-2,6-difluorophenoxy]acetate?
The InChIKey is QPSKMTAHEMXEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H59F2N4O3/c1-8-54-41-20-13-11-18-37(41)48(4,5)43(54)24-22-35-16-15-17-36(23-25-44-49(6,7)38-19-12-14-21-42(38)55(44)9-2)46(35)53-28-26-52(27-29-53)32-34-30-39(50)47(40(51)31-34)58-33-45(56)57-10-3/h11-14,18-25,30-31H,8-10,15-17,26-29,32-33H2,1-7H3/q+1.
What are the key properties of ethyl 2-[4-[[4-[(6E)-2-[2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-6-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexylidene]piperazin-4-ium-1-yl]methyl]-2,6-difluorophenoxy]acetate?
ethyl 2-[4-[[4-[(6E)-2-[2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-6-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexylidene]piperazin-4-ium-1-yl]methyl]-2,6-difluorophenoxy]acetate has a molecular weight of 790.03 g/mol, XLogP of 9.62, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[4-[(6E)-2-[2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-6-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexylidene]piperazin-4-ium-1-yl]methyl]-2,6-difluorophenoxy]acetate is sourced from PubChem (CID 159646250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).