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

C58H56N3O5+ — CID 123619202

About 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

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 (PubChem CID 123619202) has the molecular formula C58H56N3O5+ and a molecular weight of 875.10 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 123619202
• Molecular Formula: C58H56N3O5+
• Molecular Weight: 875.10 g/mol
• Exact Mass: 874.42
• IUPAC Name: 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
• SMILES: C=O.COc1ccc2c(c1)C(Cc1ccccc1)(Cc1ccccc1)C(C=CC(C#N)=CC=C1N(CCC(=O)O)c3ccc(C)cc3C1(Cc1ccccc1)Cc1ccccc1)=[N+]2CCO
• InChI: InChI=1S/C57H53N3O4.CH2O/c1-42-23-27-51-49(35-42)56(37-43-15-7-3-8-16-43,38-44-17-9-4-10-18-44)53(59(51)32-31-55(62)63)29-24-47(41-58)25-30-54-57(39-45-19-11-5-12-20-45,40-46-21-13-6-14-22-46)50-36-48(64-2)26-28-52(50)60(54)33-34-61;1-2/h3-30,35-36,61H,31-34,37-40H2,1-2H3;1H2/p+1
• InChIKey: MNYDXCPFOVBGFA-UHFFFAOYSA-O
• XLogP: 10.24
• TPSA: 113.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	875.10
LogP ≤ 5	10.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C=O.COc1ccc2c(c1)C(Cc1ccccc1)(Cc1ccccc1)C(C=CC(C#N)=CC=C1N(CCC(=O)O)c3ccc(C)cc3C1(Cc1ccccc1)Cc1ccccc1)=[N+]2CCO.

What is the InChIKey of 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?

The InChIKey is MNYDXCPFOVBGFA-UHFFFAOYSA-O. The full InChI is InChI=1S/C57H53N3O4.CH2O/c1-42-23-27-51-49(35-42)56(37-43-15-7-3-8-16-43,38-44-17-9-4-10-18-44)53(59(51)32-31-55(62)63)29-24-47(41-58)25-30-54-57(39-45-19-11-5-12-20-45,40-46-21-13-6-14-22-46)50-36-48(64-2)26-28-52(50)60(54)33-34-61;1-2/h3-30,35-36,61H,31-34,37-40H2,1-2H3;1H2/p+1.

What are the key properties of 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?

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 has a molecular weight of 875.10 g/mol, XLogP of 10.24, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 123619202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).