2-[(E)-2-[(3E)-5,5-bis(ethoxycarbonyl)-3-[(2E)-2-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1-ethyl-2,3,3-trimethylindole-5-sulfonic acid

C41H52N2O10S2 — CID 90434636

IUPAC2-[(E)-2-[(3E)-5,5-bis(ethoxycarbonyl)-3-[(2E)-2-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1-ethyl-2,3,3-trimethylindole-5-sulfonic acid
SMILESCCOC(=O)C1(C(=O)OCC)CC(/C=C/C2(C)N(CC)c3ccc(S(=O)(=O)O)cc3C2(C)C)=C/C(=C/C=C2/N(CC)c3ccc(S(=O)(=O)O)cc3C2(C)C)C1
InChIInChI=1S/C41H52N2O10S2/c1-10-42-33-17-15-29(54(46,47)48)23-31(33)38(5,6)35(42)19-14-27-22-28(26-41(25-27,36(44)52-12-3)37(45)53-13-4)20-21-40(9)39(7,8)32-24-30(55(49,50)51)16-18-34(32)43(40)11-2/h14-24H,10-13,25-26H2,1-9H3,(H,46,47,48)(H,49,50,51)/b21-20+,27-14-,35-19+
InChIKeyXUOFCVGYTWCBAZ-HUCYNBLYSA-N
MW797.00 g/mol
LogP7.07
Rot. Bonds11

About 2-[(E)-2-[(3E)-5,5-bis(ethoxycarbonyl)-3-[(2E)-2-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1-ethyl-2,3,3-trimethylindole-5-sulfonic acid

2-[(E)-2-[(3E)-5,5-bis(ethoxycarbonyl)-3-[(2E)-2-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1-ethyl-2,3,3-trimethylindole-5-sulfonic acid (PubChem CID 90434636) has the molecular formula C41H52N2O10S2 and a molecular weight of 797.00 g/mol. Its IUPAC name is 2-[(E)-2-[(3E)-5,5-bis(ethoxycarbonyl)-3-[(2E)-2-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1-ethyl-2,3,3-trimethylindole-5-sulfonic acid.

Molecular Properties

Compound Name2-[(E)-2-[(3E)-5,5-bis(ethoxycarbonyl)-3-[(2E)-2-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1-ethyl-2,3,3-trimethylindole-5-sulfonic acid
PubChem CID90434636
Molecular FormulaC41H52N2O10S2
Molecular Weight797.00 g/mol
Exact Mass796.31
IUPAC Name2-[(E)-2-[(3E)-5,5-bis(ethoxycarbonyl)-3-[(2E)-2-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1-ethyl-2,3,3-trimethylindole-5-sulfonic acid
SMILESCCOC(=O)C1(C(=O)OCC)CC(/C=C/C2(C)N(CC)c3ccc(S(=O)(=O)O)cc3C2(C)C)=C/C(=C/C=C2/N(CC)c3ccc(S(=O)(=O)O)cc3C2(C)C)C1
InChIInChI=1S/C41H52N2O10S2/c1-10-42-33-17-15-29(54(46,47)48)23-31(33)38(5,6)35(42)19-14-27-22-28(26-41(25-27,36(44)52-12-3)37(45)53-13-4)20-21-40(9)39(7,8)32-24-30(55(49,50)51)16-18-34(32)43(40)11-2/h14-24H,10-13,25-26H2,1-9H3,(H,46,47,48)(H,49,50,51)/b21-20+,27-14-,35-19+
InChIKeyXUOFCVGYTWCBAZ-HUCYNBLYSA-N
XLogP7.07
TPSA167.82 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.00
LogP ≤ 57.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-[2-[3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-ethoxycarbonyl-5-(2-sulfoethylcarbamoyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid
CID 137043185
2-[2-[5-[(6-ethoxy-6-oxohexyl)carbamoyl]-3-[2-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)ethenyl]-5-(2-sulfoethylcarbamoyl)cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
CID 163732074
3-[2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]-5-[2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-1-ethoxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 154034153
2-[2-[3-[2-[3,3-dimethyl-5-[methyl-[4-oxo-4-(2-sulfoethylamino)butyl]sulfamoyl]-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-ethoxycarbonyl-5-(2-sulfoethylcarbamoyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid
CID 161213376
ethyl (5E)-1-carbamoyl-3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohex-3-ene-1-carboxylate
CID 134266852
2-[2-[5-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-3-[2-(1-ethyl-3,3,5-trimethylindol-2-ylidene)ethylidene]-5-(2-sulfoethylcarbamoyl)cyclohexen-1-yl]ethenyl]-1-ethyl-3,3-dimethylindol-1-ium-5-sulfonic acid
CID 159570487
4-[(5E)-1-benzoyl-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohex-3-ene-1-carbonyl]benzoic acid
CID 86288485
4-[(5E)-1-(4-bromobenzoyl)-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohex-3-ene-1-carbonyl]benzoic acid
CID 86288568
(2E)-2-[2-[3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamoyl]-5-(2-sulfoethylcarbamoyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid
CID 137153973
potassium 1-ethyl-2-[3-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate
CID 101190951
(2E)-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(6-hydrazinyl-6-oxohexyl)carbamoyl]-5-(2-sulfoethylcarbamoyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindole-5-sulfonic acid;6-[[5-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-3-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-1-(2-sulfoethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid;6-[[(5E)-3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-1-(2-sulfoethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid;tris(sulfur trioxide)
CID 159119342
4-[[2-[(E)-2-[(3E)-5,5-bis(4-bromobenzoyl)-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-yl]sulfonyl-methylamino]butanoic acid
CID 86288265

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[(3E)-5,5-bis(ethoxycarbonyl)-3-[(2E)-2-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1-ethyl-2,3,3-trimethylindole-5-sulfonic acid?
The IUPAC name of 2-[(E)-2-[(3E)-5,5-bis(ethoxycarbonyl)-3-[(2E)-2-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1-ethyl-2,3,3-trimethylindole-5-sulfonic acid (CID 90434636) is 2-[(E)-2-[(3E)-5,5-bis(ethoxycarbonyl)-3-[(2E)-2-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1-ethyl-2,3,3-trimethylindole-5-sulfonic acid.
What is the SMILES notation for 2-[(E)-2-[(3E)-5,5-bis(ethoxycarbonyl)-3-[(2E)-2-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1-ethyl-2,3,3-trimethylindole-5-sulfonic acid?
The canonical SMILES for 2-[(E)-2-[(3E)-5,5-bis(ethoxycarbonyl)-3-[(2E)-2-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1-ethyl-2,3,3-trimethylindole-5-sulfonic acid is CCOC(=O)C1(C(=O)OCC)CC(/C=C/C2(C)N(CC)c3ccc(S(=O)(=O)O)cc3C2(C)C)=C/C(=C/C=C2/N(CC)c3ccc(S(=O)(=O)O)cc3C2(C)C)C1.
What is the InChIKey of 2-[(E)-2-[(3E)-5,5-bis(ethoxycarbonyl)-3-[(2E)-2-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1-ethyl-2,3,3-trimethylindole-5-sulfonic acid?
The InChIKey is XUOFCVGYTWCBAZ-HUCYNBLYSA-N. The full InChI is InChI=1S/C41H52N2O10S2/c1-10-42-33-17-15-29(54(46,47)48)23-31(33)38(5,6)35(42)19-14-27-22-28(26-41(25-27,36(44)52-12-3)37(45)53-13-4)20-21-40(9)39(7,8)32-24-30(55(49,50)51)16-18-34(32)43(40)11-2/h14-24H,10-13,25-26H2,1-9H3,(H,46,47,48)(H,49,50,51)/b21-20+,27-14-,35-19+.
What are the key properties of 2-[(E)-2-[(3E)-5,5-bis(ethoxycarbonyl)-3-[(2E)-2-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1-ethyl-2,3,3-trimethylindole-5-sulfonic acid?
2-[(E)-2-[(3E)-5,5-bis(ethoxycarbonyl)-3-[(2E)-2-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1-ethyl-2,3,3-trimethylindole-5-sulfonic acid has a molecular weight of 797.00 g/mol, XLogP of 7.07, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[(3E)-5,5-bis(ethoxycarbonyl)-3-[(2E)-2-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1-ethyl-2,3,3-trimethylindole-5-sulfonic acid is sourced from PubChem (CID 90434636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).