4-[N-(4-carboxyphenyl)-4-[(2E)-1-ethyl-2-[[(3E)-3-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindol-5-yl]anilino]benzoic acid

C50H46N3O6+ — CID 139261559

About 4-[N-(4-carboxyphenyl)-4-[(2E)-1-ethyl-2-[[(3E)-3-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindol-5-yl]anilino]benzoic acid

4-[N-(4-carboxyphenyl)-4-[(2E)-1-ethyl-2-[[(3E)-3-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindol-5-yl]anilino]benzoic acid (PubChem CID 139261559) has the molecular formula C50H46N3O6+ and a molecular weight of 784.93 g/mol. Its IUPAC name is 4-[N-(4-carboxyphenyl)-4-[(2E)-1-ethyl-2-[[(3E)-3-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindol-5-yl]anilino]benzoic acid.

Molecular Properties

• Compound Name: 4-[N-(4-carboxyphenyl)-4-[(2E)-1-ethyl-2-[[(3E)-3-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindol-5-yl]anilino]benzoic acid
• PubChem CID: 139261559
• Molecular Formula: C50H46N3O6+
• Molecular Weight: 784.93 g/mol
• Exact Mass: 784.34
• IUPAC Name: 4-[N-(4-carboxyphenyl)-4-[(2E)-1-ethyl-2-[[(3E)-3-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindol-5-yl]anilino]benzoic acid
• SMILES: CCN1/C(=C/C2=C(O)/C(=C\C3=[N+](CC)c4ccccc4C3(C)C)C2=O)C(C)(C)c2cc(-c3ccc(N(c4ccc(C(=O)O)cc4)c4ccc(C(=O)O)cc4)cc3)ccc21
• InChI: InChI=1S/C50H45N3O6/c1-7-51-41-12-10-9-11-39(41)49(3,4)43(51)28-37-45(54)38(46(37)55)29-44-50(5,6)40-27-33(19-26-42(40)52(44)8-2)30-13-20-34(21-14-30)53(35-22-15-31(16-23-35)47(56)57)36-24-17-32(18-25-36)48(58)59/h9-29H,7-8H2,1-6H3,(H2-,54,55,56,57,58,59)/p+1
• InChIKey: HBEVARMYYFSDGZ-UHFFFAOYSA-O
• XLogP: 10.64
• TPSA: 121.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.93
LogP ≤ 5	10.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[N-(4-carboxyphenyl)-4-[(2E)-1-ethyl-2-[[(3E)-3-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindol-5-yl]anilino]benzoic acid?

The IUPAC name of 4-[N-(4-carboxyphenyl)-4-[(2E)-1-ethyl-2-[[(3E)-3-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindol-5-yl]anilino]benzoic acid (CID 139261559) is 4-[N-(4-carboxyphenyl)-4-[(2E)-1-ethyl-2-[[(3E)-3-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindol-5-yl]anilino]benzoic acid.

What is the SMILES notation for 4-[N-(4-carboxyphenyl)-4-[(2E)-1-ethyl-2-[[(3E)-3-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindol-5-yl]anilino]benzoic acid?

The canonical SMILES for 4-[N-(4-carboxyphenyl)-4-[(2E)-1-ethyl-2-[[(3E)-3-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindol-5-yl]anilino]benzoic acid is CCN1/C(=C/C2=C(O)/C(=C\C3=[N+](CC)c4ccccc4C3(C)C)C2=O)C(C)(C)c2cc(-c3ccc(N(c4ccc(C(=O)O)cc4)c4ccc(C(=O)O)cc4)cc3)ccc21.

What is the InChIKey of 4-[N-(4-carboxyphenyl)-4-[(2E)-1-ethyl-2-[[(3E)-3-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindol-5-yl]anilino]benzoic acid?

The InChIKey is HBEVARMYYFSDGZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C50H45N3O6/c1-7-51-41-12-10-9-11-39(41)49(3,4)43(51)28-37-45(54)38(46(37)55)29-44-50(5,6)40-27-33(19-26-42(40)52(44)8-2)30-13-20-34(21-14-30)53(35-22-15-31(16-23-35)47(56)57)36-24-17-32(18-25-36)48(58)59/h9-29H,7-8H2,1-6H3,(H2-,54,55,56,57,58,59)/p+1.

What are the key properties of 4-[N-(4-carboxyphenyl)-4-[(2E)-1-ethyl-2-[[(3E)-3-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindol-5-yl]anilino]benzoic acid?

4-[N-(4-carboxyphenyl)-4-[(2E)-1-ethyl-2-[[(3E)-3-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindol-5-yl]anilino]benzoic acid has a molecular weight of 784.93 g/mol, XLogP of 10.64, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[N-(4-carboxyphenyl)-4-[(2E)-1-ethyl-2-[[(3E)-3-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindol-5-yl]anilino]benzoic acid is sourced from PubChem (CID 139261559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).