2-[4-[2-[3-[3,3-dimethyl-1-[4-(trifluoromethylsulfonylsulfamoyl)butyl]indol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]butylsulfonylamino]ethyl 2-methylprop-2-enoate

C38H50F3N4O8S3+ — CID 121369556

IUPAC2-[4-[2-[3-[3,3-dimethyl-1-[4-(trifluoromethylsulfonylsulfamoyl)butyl]indol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]butylsulfonylamino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNS(=O)(=O)CCCC[N+]1=C(C=CC=C2N(CCCCS(=O)(=O)NS(=O)(=O)C(F)(F)F)c3ccccc3C2(C)C)C(C)(C)c2ccccc21
InChIInChI=1S/C38H50F3N4O8S3/c1-28(2)35(46)53-25-22-42-54(47,48)26-13-11-23-44-31-18-9-7-16-29(31)36(3,4)33(44)20-15-21-34-37(5,6)30-17-8-10-19-32(30)45(34)24-12-14-27-55(49,50)43-56(51,52)38(39,40)41/h7-10,15-21,42-43H,1,11-14,22-27H2,2-6H3/q+1
InChIKeyQEYVGVLHTWRZIZ-UHFFFAOYSA-N
MW844.03 g/mol
LogP5.67
Rot. Bonds19

About 2-[4-[2-[3-[3,3-dimethyl-1-[4-(trifluoromethylsulfonylsulfamoyl)butyl]indol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]butylsulfonylamino]ethyl 2-methylprop-2-enoate

2-[4-[2-[3-[3,3-dimethyl-1-[4-(trifluoromethylsulfonylsulfamoyl)butyl]indol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]butylsulfonylamino]ethyl 2-methylprop-2-enoate (PubChem CID 121369556) has the molecular formula C38H50F3N4O8S3+ and a molecular weight of 844.03 g/mol. Its IUPAC name is 2-[4-[2-[3-[3,3-dimethyl-1-[4-(trifluoromethylsulfonylsulfamoyl)butyl]indol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]butylsulfonylamino]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[4-[2-[3-[3,3-dimethyl-1-[4-(trifluoromethylsulfonylsulfamoyl)butyl]indol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]butylsulfonylamino]ethyl 2-methylprop-2-enoate
PubChem CID121369556
Molecular FormulaC38H50F3N4O8S3+
Molecular Weight844.03 g/mol
Exact Mass843.27
IUPAC Name2-[4-[2-[3-[3,3-dimethyl-1-[4-(trifluoromethylsulfonylsulfamoyl)butyl]indol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]butylsulfonylamino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNS(=O)(=O)CCCC[N+]1=C(C=CC=C2N(CCCCS(=O)(=O)NS(=O)(=O)C(F)(F)F)c3ccccc3C2(C)C)C(C)(C)c2ccccc21
InChIInChI=1S/C38H50F3N4O8S3/c1-28(2)35(46)53-25-22-42-54(47,48)26-13-11-23-44-31-18-9-7-16-29(31)36(3,4)33(44)20-15-21-34-37(5,6)30-17-8-10-19-32(30)45(34)24-12-14-27-55(49,50)43-56(51,52)38(39,40)41/h7-10,15-21,42-43H,1,11-14,22-27H2,2-6H3/q+1
InChIKeyQEYVGVLHTWRZIZ-UHFFFAOYSA-N
XLogP5.67
TPSA159.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.03
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[4-[2-[3-[3,3-dimethyl-1-[4-(trifluoromethylsulfonylsulfamoyl)butyl]indol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]butylsulfonylamino]ethyl 2-methylprop-2-enoate with MolForge

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Related Compounds

potassium 4-[(2E)-2-[3-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate
CID 91866385
4-[2-[7-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
CID 4090077
4-[2-[7-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]-4-methylhepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
CID 20611931
4-[2-[5-[1-(3-aminopropyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
CID 147355880
2-[2-[3-[1-(2-acetyloxyethyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]ethyl acetate
CID 100988327
(2Z)-1-dodecyl-2-[(E)-3-(1-dodecyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole
CID 6913098
2-[3-(3,3-dimethyl-1-tetradecylindol-2-ylidene)prop-1-enyl]-1-docosyl-3,3-dimethylindol-1-ium
CID 172916040
(2E)-2-[(E)-3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-carboxylic acid
CID 75535089
2-[3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-carboxylic acid
CID 102100705
3-[2-[7-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid
CID 76662166
4-[(2E)-2-[(E)-3-[1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
CID 10394977
2-[3-[3,3-dimethyl-1-(3-phenoxypropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-phenoxypropyl)indole
CID 59996521

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[3-[3,3-dimethyl-1-[4-(trifluoromethylsulfonylsulfamoyl)butyl]indol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]butylsulfonylamino]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[4-[2-[3-[3,3-dimethyl-1-[4-(trifluoromethylsulfonylsulfamoyl)butyl]indol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]butylsulfonylamino]ethyl 2-methylprop-2-enoate (CID 121369556) is 2-[4-[2-[3-[3,3-dimethyl-1-[4-(trifluoromethylsulfonylsulfamoyl)butyl]indol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]butylsulfonylamino]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[4-[2-[3-[3,3-dimethyl-1-[4-(trifluoromethylsulfonylsulfamoyl)butyl]indol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]butylsulfonylamino]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[4-[2-[3-[3,3-dimethyl-1-[4-(trifluoromethylsulfonylsulfamoyl)butyl]indol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]butylsulfonylamino]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCNS(=O)(=O)CCCC[N+]1=C(C=CC=C2N(CCCCS(=O)(=O)NS(=O)(=O)C(F)(F)F)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.
What is the InChIKey of 2-[4-[2-[3-[3,3-dimethyl-1-[4-(trifluoromethylsulfonylsulfamoyl)butyl]indol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]butylsulfonylamino]ethyl 2-methylprop-2-enoate?
The InChIKey is QEYVGVLHTWRZIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50F3N4O8S3/c1-28(2)35(46)53-25-22-42-54(47,48)26-13-11-23-44-31-18-9-7-16-29(31)36(3,4)33(44)20-15-21-34-37(5,6)30-17-8-10-19-32(30)45(34)24-12-14-27-55(49,50)43-56(51,52)38(39,40)41/h7-10,15-21,42-43H,1,11-14,22-27H2,2-6H3/q+1.
What are the key properties of 2-[4-[2-[3-[3,3-dimethyl-1-[4-(trifluoromethylsulfonylsulfamoyl)butyl]indol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]butylsulfonylamino]ethyl 2-methylprop-2-enoate?
2-[4-[2-[3-[3,3-dimethyl-1-[4-(trifluoromethylsulfonylsulfamoyl)butyl]indol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]butylsulfonylamino]ethyl 2-methylprop-2-enoate has a molecular weight of 844.03 g/mol, XLogP of 5.67, 19 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[3-[3,3-dimethyl-1-[4-(trifluoromethylsulfonylsulfamoyl)butyl]indol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]butylsulfonylamino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 121369556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).