3-[(2Z)-3,3-dibenzyl-2-[(2E,4E)-5-[3,3-dibenzyl-1-(2-carboxyethyl)-5-methoxyindol-1-ium-2-yl]penta-2,4-dienylidene]-5-methoxyindol-1-yl]propanoic acid

C57H55N2O6+ — CID 121460262

IUPAC3-[(2Z)-3,3-dibenzyl-2-[(2E,4E)-5-[3,3-dibenzyl-1-(2-carboxyethyl)-5-methoxyindol-1-ium-2-yl]penta-2,4-dienylidene]-5-methoxyindol-1-yl]propanoic acid
SMILESCOc1ccc2c(c1)C(Cc1ccccc1)(Cc1ccccc1)C(/C=C/C=C/C=C1\N(CCC(=O)O)c3ccc(OC)cc3C1(Cc1ccccc1)Cc1ccccc1)=[N+]2CCC(=O)O
InChIInChI=1S/C57H54N2O6/c1-64-46-28-30-50-48(36-46)56(38-42-18-8-3-9-19-42,39-43-20-10-4-11-21-43)52(58(50)34-32-54(60)61)26-16-7-17-27-53-57(40-44-22-12-5-13-23-44,41-45-24-14-6-15-25-45)49-37-47(65-2)29-31-51(49)59(53)35-33-55(62)63/h3-31,36-37H,32-35,38-41H2,1-2H3,(H-,60,61,62,63)/p+1
InChIKeyXGWCYTZLTYPEIF-UHFFFAOYSA-O
MW864.08 g/mol
LogP10.71
Rot. Bonds19

About 3-[(2Z)-3,3-dibenzyl-2-[(2E,4E)-5-[3,3-dibenzyl-1-(2-carboxyethyl)-5-methoxyindol-1-ium-2-yl]penta-2,4-dienylidene]-5-methoxyindol-1-yl]propanoic acid

3-[(2Z)-3,3-dibenzyl-2-[(2E,4E)-5-[3,3-dibenzyl-1-(2-carboxyethyl)-5-methoxyindol-1-ium-2-yl]penta-2,4-dienylidene]-5-methoxyindol-1-yl]propanoic acid (PubChem CID 121460262) has the molecular formula C57H55N2O6+ and a molecular weight of 864.08 g/mol. Its IUPAC name is 3-[(2Z)-3,3-dibenzyl-2-[(2E,4E)-5-[3,3-dibenzyl-1-(2-carboxyethyl)-5-methoxyindol-1-ium-2-yl]penta-2,4-dienylidene]-5-methoxyindol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2Z)-3,3-dibenzyl-2-[(2E,4E)-5-[3,3-dibenzyl-1-(2-carboxyethyl)-5-methoxyindol-1-ium-2-yl]penta-2,4-dienylidene]-5-methoxyindol-1-yl]propanoic acid
PubChem CID121460262
Molecular FormulaC57H55N2O6+
Molecular Weight864.08 g/mol
Exact Mass863.41
IUPAC Name3-[(2Z)-3,3-dibenzyl-2-[(2E,4E)-5-[3,3-dibenzyl-1-(2-carboxyethyl)-5-methoxyindol-1-ium-2-yl]penta-2,4-dienylidene]-5-methoxyindol-1-yl]propanoic acid
SMILESCOc1ccc2c(c1)C(Cc1ccccc1)(Cc1ccccc1)C(/C=C/C=C/C=C1\N(CCC(=O)O)c3ccc(OC)cc3C1(Cc1ccccc1)Cc1ccccc1)=[N+]2CCC(=O)O
InChIInChI=1S/C57H54N2O6/c1-64-46-28-30-50-48(36-46)56(38-42-18-8-3-9-19-42,39-43-20-10-4-11-21-43)52(58(50)34-32-54(60)61)26-16-7-17-27-53-57(40-44-22-12-5-13-23-44,41-45-24-14-6-15-25-45)49-37-47(65-2)29-31-51(49)59(53)35-33-55(62)63/h3-31,36-37H,32-35,38-41H2,1-2H3,(H-,60,61,62,63)/p+1
InChIKeyXGWCYTZLTYPEIF-UHFFFAOYSA-O
XLogP10.71
TPSA99.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500864.08
LogP ≤ 510.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(2Z)-3,3-dibenzyl-2-[(2E,4E)-5-[3,3-dibenzyl-1-(2-carboxyethyl)-5-methoxyindol-1-ium-2-yl]penta-2,4-dienylidene]-5-methoxyindol-1-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3-benzyl-2-[5-[3-benzyl-1-(2-carboxyethyl)-5-methoxy-3-methylindol-1-ium-2-yl]penta-2,4-dienylidene]-5-methoxy-3-methylindol-1-yl]propanoic acid
CID 72569752
3-[3,3-dibenzyl-2-[3-cyano-5-[3,3-dibenzyl-1-(2-hydroxyethyl)-5-methoxyindol-1-ium-2-yl]penta-2,4-dienylidene]-5-methylindol-1-yl]propanoic acid;formaldehyde
CID 123619202
(2E)-1,3,3-triethyl-2-[(2E,4E,6E)-7-(1-ethyl-5-methoxy-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-5-methoxyindole
CID 23311992
3-[3-benzyl-2-[3-[3-benzyl-1-(2-carboxyethyl)-5-methoxy-3-methylindol-1-ium-2-yl]prop-2-enylidene]-3,5-dimethylindol-1-yl]propanoic acid;6-[(2Z)-1-benzyl-2-[(2E,4E)-5-[1-benzyl-3-(5-formyloxypentyl)-1-methylbenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-methylbenzo[e]indol-3-yl]hexanoic acid;3-[1-benzyl-2-[3-[3-(4-cyclopentylbutyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methylbenzo[e]indol-3-yl]propanoic acid;carbanide;cyclopentane;iron(2+)
CID 162284942
3-[(2E)-5-methoxy-2-[(2E,4E,6E)-7-[5-methoxy-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium
CID 122534672
3-[2-[5-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfamoylindol-1-yl]propanoic acid
CID 73314031
4-[2-[(1E,3E,5E)-5-[1-(2-carboxyethyl)-3,3-dimethyl-5-sulfamoylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate
CID 16730618
3-[2-[(1E,3E,5E)-5-[1-(2-formyloxyethyl)-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propanoic acid
CID 58265033
3-[(2E)-2-[(E)-3-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1-(naphthalen-2-ylmethyl)benzo[e]indol-3-yl]propanoic acid
CID 59816287
3-[3,3-didecyl-2-[5-[1-(2-formyloxyethyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]indol-1-yl]propanoic acid
CID 76760423
3-[(2E)-2-[(2E,4E,6E)-7-[3-(2-carboxyethyl)-1,1-diethyl-7-methyl-9H-benzo[e]indol-3-ium-9-id-2-yl]hepta-2,4,6-trienylidene]-1,1-diethyl-7-methyl-9H-benzo[e]indol-9-id-3-yl]propanoic acid;bis(yttrium)
CID 59593902
1,1-dibenzyl-2-[(4E,6Z,8E)-9-(1,1-dibenzyl-3-propylbenzo[e]indol-3-ium-2-yl)nona-2,4,6,8-tetraenylidene]-3-propylbenzo[e]indole
CID 123796792

Frequently Asked Questions

What is the IUPAC name of 3-[(2Z)-3,3-dibenzyl-2-[(2E,4E)-5-[3,3-dibenzyl-1-(2-carboxyethyl)-5-methoxyindol-1-ium-2-yl]penta-2,4-dienylidene]-5-methoxyindol-1-yl]propanoic acid?
The IUPAC name of 3-[(2Z)-3,3-dibenzyl-2-[(2E,4E)-5-[3,3-dibenzyl-1-(2-carboxyethyl)-5-methoxyindol-1-ium-2-yl]penta-2,4-dienylidene]-5-methoxyindol-1-yl]propanoic acid (CID 121460262) is 3-[(2Z)-3,3-dibenzyl-2-[(2E,4E)-5-[3,3-dibenzyl-1-(2-carboxyethyl)-5-methoxyindol-1-ium-2-yl]penta-2,4-dienylidene]-5-methoxyindol-1-yl]propanoic acid.
What is the SMILES notation for 3-[(2Z)-3,3-dibenzyl-2-[(2E,4E)-5-[3,3-dibenzyl-1-(2-carboxyethyl)-5-methoxyindol-1-ium-2-yl]penta-2,4-dienylidene]-5-methoxyindol-1-yl]propanoic acid?
The canonical SMILES for 3-[(2Z)-3,3-dibenzyl-2-[(2E,4E)-5-[3,3-dibenzyl-1-(2-carboxyethyl)-5-methoxyindol-1-ium-2-yl]penta-2,4-dienylidene]-5-methoxyindol-1-yl]propanoic acid is COc1ccc2c(c1)C(Cc1ccccc1)(Cc1ccccc1)C(/C=C/C=C/C=C1\N(CCC(=O)O)c3ccc(OC)cc3C1(Cc1ccccc1)Cc1ccccc1)=[N+]2CCC(=O)O.
What is the InChIKey of 3-[(2Z)-3,3-dibenzyl-2-[(2E,4E)-5-[3,3-dibenzyl-1-(2-carboxyethyl)-5-methoxyindol-1-ium-2-yl]penta-2,4-dienylidene]-5-methoxyindol-1-yl]propanoic acid?
The InChIKey is XGWCYTZLTYPEIF-UHFFFAOYSA-O. The full InChI is InChI=1S/C57H54N2O6/c1-64-46-28-30-50-48(36-46)56(38-42-18-8-3-9-19-42,39-43-20-10-4-11-21-43)52(58(50)34-32-54(60)61)26-16-7-17-27-53-57(40-44-22-12-5-13-23-44,41-45-24-14-6-15-25-45)49-37-47(65-2)29-31-51(49)59(53)35-33-55(62)63/h3-31,36-37H,32-35,38-41H2,1-2H3,(H-,60,61,62,63)/p+1.
What are the key properties of 3-[(2Z)-3,3-dibenzyl-2-[(2E,4E)-5-[3,3-dibenzyl-1-(2-carboxyethyl)-5-methoxyindol-1-ium-2-yl]penta-2,4-dienylidene]-5-methoxyindol-1-yl]propanoic acid?
3-[(2Z)-3,3-dibenzyl-2-[(2E,4E)-5-[3,3-dibenzyl-1-(2-carboxyethyl)-5-methoxyindol-1-ium-2-yl]penta-2,4-dienylidene]-5-methoxyindol-1-yl]propanoic acid has a molecular weight of 864.08 g/mol, XLogP of 10.71, 19 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2Z)-3,3-dibenzyl-2-[(2E,4E)-5-[3,3-dibenzyl-1-(2-carboxyethyl)-5-methoxyindol-1-ium-2-yl]penta-2,4-dienylidene]-5-methoxyindol-1-yl]propanoic acid is sourced from PubChem (CID 121460262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).