(2E)-1-benzyl-2-[(2E)-2-[3-[(E)-2-(1-benzyl-3,3-dimethyl-5-sulfo-2H-indol-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole-5-sulfonic acid

C44H45ClN2O6S2 — CID 134941025

IUPAC(2E)-1-benzyl-2-[(2E)-2-[3-[(E)-2-(1-benzyl-3,3-dimethyl-5-sulfo-2H-indol-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole-5-sulfonic acid
SMILESCC1(C)/C(=C\C=C2/CCCC(/C=C/C3N(Cc4ccccc4)c4ccc(S(=O)(=O)O)cc4C3(C)C)=C2Cl)N(Cc2ccccc2)c2ccc(S(=O)(=O)O)cc21
InChIInChI=1S/C44H45ClN2O6S2/c1-43(2)36-26-34(54(48,49)50)20-22-38(36)46(28-30-12-7-5-8-13-30)40(43)24-18-32-16-11-17-33(42(32)45)19-25-41-44(3,4)37-27-35(55(51,52)53)21-23-39(37)47(41)29-31-14-9-6-10-15-31/h5-10,12-15,18-27,40H,11,16-17,28-29H2,1-4H3,(H,48,49,50)(H,51,52,53)/b24-18+,33-19+,41-25+
InChIKeyWKHCBHBJURSHAE-FZJSTIHFSA-N
MW797.44 g/mol
LogP9.89
Rot. Bonds9

About (2E)-1-benzyl-2-[(2E)-2-[3-[(E)-2-(1-benzyl-3,3-dimethyl-5-sulfo-2H-indol-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole-5-sulfonic acid

(2E)-1-benzyl-2-[(2E)-2-[3-[(E)-2-(1-benzyl-3,3-dimethyl-5-sulfo-2H-indol-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole-5-sulfonic acid (PubChem CID 134941025) has the molecular formula C44H45ClN2O6S2 and a molecular weight of 797.44 g/mol. Its IUPAC name is (2E)-1-benzyl-2-[(2E)-2-[3-[(E)-2-(1-benzyl-3,3-dimethyl-5-sulfo-2H-indol-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole-5-sulfonic acid.

Molecular Properties

Compound Name(2E)-1-benzyl-2-[(2E)-2-[3-[(E)-2-(1-benzyl-3,3-dimethyl-5-sulfo-2H-indol-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole-5-sulfonic acid
PubChem CID134941025
Molecular FormulaC44H45ClN2O6S2
Molecular Weight797.44 g/mol
Exact Mass796.24
IUPAC Name(2E)-1-benzyl-2-[(2E)-2-[3-[(E)-2-(1-benzyl-3,3-dimethyl-5-sulfo-2H-indol-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole-5-sulfonic acid
SMILESCC1(C)/C(=C\C=C2/CCCC(/C=C/C3N(Cc4ccccc4)c4ccc(S(=O)(=O)O)cc4C3(C)C)=C2Cl)N(Cc2ccccc2)c2ccc(S(=O)(=O)O)cc21
InChIInChI=1S/C44H45ClN2O6S2/c1-43(2)36-26-34(54(48,49)50)20-22-38(36)46(28-30-12-7-5-8-13-30)40(43)24-18-32-16-11-17-33(42(32)45)19-25-41-44(3,4)37-27-35(55(51,52)53)21-23-39(37)47(41)29-31-14-9-6-10-15-31/h5-10,12-15,18-27,40H,11,16-17,28-29H2,1-4H3,(H,48,49,50)(H,51,52,53)/b24-18+,33-19+,41-25+
InChIKeyWKHCBHBJURSHAE-FZJSTIHFSA-N
XLogP9.89
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.44
LogP ≤ 59.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (2E)-1-benzyl-2-[(2E)-2-[3-[(E)-2-(1-benzyl-3,3-dimethyl-5-sulfo-2H-indol-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole-5-sulfonic acid with MolForge

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Related Compounds

potassium 2-[(E)-2-[(3E)-2-chloro-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)-2H-indole-5-sulfonate
CID 166070377
4-[2-[(E)-2-[(3Z)-2-chloro-3-[(2Z)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-2H-indol-1-yl]butane-1-sulfonic acid
CID 129186406
2-[(6E)-2-[(E)-2-(1-benzyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(1-benzyl-3,3-dimethyl-5-sulfoindol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylacetic acid
CID 177483228
(2E)-1-benzyl-2-[(2E)-2-[3-[(E)-2-(1-benzyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole-5-sulfonic acid
CID 177474543
4-[2-[2-[2-chloro-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclopenten-1-yl]ethenyl]-3,3-dimethyl-2H-indol-1-yl]butane-1-sulfonic acid
CID 175036545
3-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]-2H-indol-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium
CID 158490908
(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole-5-sulfonic acid
CID 167996638
4-[2-[(E)-2-[(3E)-3-[(2E)-2-[1-[6-(5-aminohexylamino)-6-oxohexyl]-3,3,5-trimethylindol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3,3,5-trimethyl-2H-indol-1-yl]butane-1-sulfonic acid
CID 90380495
4-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethyl-2H-benzo[e]indol-3-yl]butane-1-sulfonic acid
CID 130211230
(2E)-2-[(2E)-2-[3-[(E)-2-[5-carboxy-3,3-dimethyl-1-(2-phenylethyl)indol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(2-phenylethyl)indole-5-carboxylic acid
CID 23639272
2-[2-[2-chloro-3-[2-(1,3,3,5-tetramethyl-2H-indol-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3,5-tetramethylindole
CID 163149464
2-[2-[3-[2-(5-carboxy-1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole-5-carboxylic acid
CID 78117466

Frequently Asked Questions

What is the IUPAC name of (2E)-1-benzyl-2-[(2E)-2-[3-[(E)-2-(1-benzyl-3,3-dimethyl-5-sulfo-2H-indol-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole-5-sulfonic acid?
The IUPAC name of (2E)-1-benzyl-2-[(2E)-2-[3-[(E)-2-(1-benzyl-3,3-dimethyl-5-sulfo-2H-indol-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole-5-sulfonic acid (CID 134941025) is (2E)-1-benzyl-2-[(2E)-2-[3-[(E)-2-(1-benzyl-3,3-dimethyl-5-sulfo-2H-indol-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole-5-sulfonic acid.
What is the SMILES notation for (2E)-1-benzyl-2-[(2E)-2-[3-[(E)-2-(1-benzyl-3,3-dimethyl-5-sulfo-2H-indol-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole-5-sulfonic acid?
The canonical SMILES for (2E)-1-benzyl-2-[(2E)-2-[3-[(E)-2-(1-benzyl-3,3-dimethyl-5-sulfo-2H-indol-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole-5-sulfonic acid is CC1(C)/C(=C\C=C2/CCCC(/C=C/C3N(Cc4ccccc4)c4ccc(S(=O)(=O)O)cc4C3(C)C)=C2Cl)N(Cc2ccccc2)c2ccc(S(=O)(=O)O)cc21.
What is the InChIKey of (2E)-1-benzyl-2-[(2E)-2-[3-[(E)-2-(1-benzyl-3,3-dimethyl-5-sulfo-2H-indol-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole-5-sulfonic acid?
The InChIKey is WKHCBHBJURSHAE-FZJSTIHFSA-N. The full InChI is InChI=1S/C44H45ClN2O6S2/c1-43(2)36-26-34(54(48,49)50)20-22-38(36)46(28-30-12-7-5-8-13-30)40(43)24-18-32-16-11-17-33(42(32)45)19-25-41-44(3,4)37-27-35(55(51,52)53)21-23-39(37)47(41)29-31-14-9-6-10-15-31/h5-10,12-15,18-27,40H,11,16-17,28-29H2,1-4H3,(H,48,49,50)(H,51,52,53)/b24-18+,33-19+,41-25+.
What are the key properties of (2E)-1-benzyl-2-[(2E)-2-[3-[(E)-2-(1-benzyl-3,3-dimethyl-5-sulfo-2H-indol-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole-5-sulfonic acid?
(2E)-1-benzyl-2-[(2E)-2-[3-[(E)-2-(1-benzyl-3,3-dimethyl-5-sulfo-2H-indol-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole-5-sulfonic acid has a molecular weight of 797.44 g/mol, XLogP of 9.89, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-benzyl-2-[(2E)-2-[3-[(E)-2-(1-benzyl-3,3-dimethyl-5-sulfo-2H-indol-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole-5-sulfonic acid is sourced from PubChem (CID 134941025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).