3-[3-benzyl-2-[3-cyano-5-[1-ethyl-3-(2-formyloxyethyl)benzimidazol-3-ium-2-yl]penta-2,4-dienylidene]-5-methyl-3-[(2-methylphenyl)methyl]indol-1-yl]propanoic acid

C45H45N4O4+ — CID 76760356

About 3-[3-benzyl-2-[3-cyano-5-[1-ethyl-3-(2-formyloxyethyl)benzimidazol-3-ium-2-yl]penta-2,4-dienylidene]-5-methyl-3-[(2-methylphenyl)methyl]indol-1-yl]propanoic acid

3-[3-benzyl-2-[3-cyano-5-[1-ethyl-3-(2-formyloxyethyl)benzimidazol-3-ium-2-yl]penta-2,4-dienylidene]-5-methyl-3-[(2-methylphenyl)methyl]indol-1-yl]propanoic acid (PubChem CID 76760356) has the molecular formula C45H45N4O4+ and a molecular weight of 705.88 g/mol. Its IUPAC name is 3-[3-benzyl-2-[3-cyano-5-[1-ethyl-3-(2-formyloxyethyl)benzimidazol-3-ium-2-yl]penta-2,4-dienylidene]-5-methyl-3-[(2-methylphenyl)methyl]indol-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-benzyl-2-[3-cyano-5-[1-ethyl-3-(2-formyloxyethyl)benzimidazol-3-ium-2-yl]penta-2,4-dienylidene]-5-methyl-3-[(2-methylphenyl)methyl]indol-1-yl]propanoic acid
• PubChem CID: 76760356
• Molecular Formula: C45H45N4O4+
• Molecular Weight: 705.88 g/mol
• Exact Mass: 705.34
• IUPAC Name: 3-[3-benzyl-2-[3-cyano-5-[1-ethyl-3-(2-formyloxyethyl)benzimidazol-3-ium-2-yl]penta-2,4-dienylidene]-5-methyl-3-[(2-methylphenyl)methyl]indol-1-yl]propanoic acid
• SMILES: CCn1c(C=CC(C#N)=CC=C2N(CCC(=O)O)c3ccc(C)cc3C2(Cc2ccccc2)Cc2ccccc2C)[n+](CCOC=O)c2ccccc21
• InChI: InChI=1S/C45H44N4O4/c1-4-47-40-16-10-11-17-41(40)49(26-27-53-32-50)43(47)23-20-36(31-46)19-22-42-45(29-35-13-6-5-7-14-35,30-37-15-9-8-12-34(37)3)38-28-33(2)18-21-39(38)48(42)25-24-44(51)52/h5-23,28,32H,4,24-27,29-30H2,1-3H3/p+1
• InChIKey: LZDPQYXVNZHJGW-UHFFFAOYSA-O
• XLogP: 7.80
• TPSA: 99.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.88
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-benzyl-2-[3-cyano-5-[1-ethyl-3-(2-formyloxyethyl)benzimidazol-3-ium-2-yl]penta-2,4-dienylidene]-5-methyl-3-[(2-methylphenyl)methyl]indol-1-yl]propanoic acid?

The IUPAC name of 3-[3-benzyl-2-[3-cyano-5-[1-ethyl-3-(2-formyloxyethyl)benzimidazol-3-ium-2-yl]penta-2,4-dienylidene]-5-methyl-3-[(2-methylphenyl)methyl]indol-1-yl]propanoic acid (CID 76760356) is 3-[3-benzyl-2-[3-cyano-5-[1-ethyl-3-(2-formyloxyethyl)benzimidazol-3-ium-2-yl]penta-2,4-dienylidene]-5-methyl-3-[(2-methylphenyl)methyl]indol-1-yl]propanoic acid.

What is the SMILES notation for 3-[3-benzyl-2-[3-cyano-5-[1-ethyl-3-(2-formyloxyethyl)benzimidazol-3-ium-2-yl]penta-2,4-dienylidene]-5-methyl-3-[(2-methylphenyl)methyl]indol-1-yl]propanoic acid?

The canonical SMILES for 3-[3-benzyl-2-[3-cyano-5-[1-ethyl-3-(2-formyloxyethyl)benzimidazol-3-ium-2-yl]penta-2,4-dienylidene]-5-methyl-3-[(2-methylphenyl)methyl]indol-1-yl]propanoic acid is CCn1c(C=CC(C#N)=CC=C2N(CCC(=O)O)c3ccc(C)cc3C2(Cc2ccccc2)Cc2ccccc2C)[n+](CCOC=O)c2ccccc21.

What is the InChIKey of 3-[3-benzyl-2-[3-cyano-5-[1-ethyl-3-(2-formyloxyethyl)benzimidazol-3-ium-2-yl]penta-2,4-dienylidene]-5-methyl-3-[(2-methylphenyl)methyl]indol-1-yl]propanoic acid?

The InChIKey is LZDPQYXVNZHJGW-UHFFFAOYSA-O. The full InChI is InChI=1S/C45H44N4O4/c1-4-47-40-16-10-11-17-41(40)49(26-27-53-32-50)43(47)23-20-36(31-46)19-22-42-45(29-35-13-6-5-7-14-35,30-37-15-9-8-12-34(37)3)38-28-33(2)18-21-39(38)48(42)25-24-44(51)52/h5-23,28,32H,4,24-27,29-30H2,1-3H3/p+1.

What are the key properties of 3-[3-benzyl-2-[3-cyano-5-[1-ethyl-3-(2-formyloxyethyl)benzimidazol-3-ium-2-yl]penta-2,4-dienylidene]-5-methyl-3-[(2-methylphenyl)methyl]indol-1-yl]propanoic acid?

3-[3-benzyl-2-[3-cyano-5-[1-ethyl-3-(2-formyloxyethyl)benzimidazol-3-ium-2-yl]penta-2,4-dienylidene]-5-methyl-3-[(2-methylphenyl)methyl]indol-1-yl]propanoic acid has a molecular weight of 705.88 g/mol, XLogP of 7.80, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-benzyl-2-[3-cyano-5-[1-ethyl-3-(2-formyloxyethyl)benzimidazol-3-ium-2-yl]penta-2,4-dienylidene]-5-methyl-3-[(2-methylphenyl)methyl]indol-1-yl]propanoic acid is sourced from PubChem (CID 76760356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).