(4E)-2-[(E)-[5-[4-(4-carboxy-N-(4-carboxyphenyl)anilino)phenyl]-1-ethyl-3,3-dimethylindol-2-ylidene]methyl]-4-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate

C50H45N3O6 — CID 139261558

About (4E)-2-[(E)-[5-[4-(4-carboxy-N-(4-carboxyphenyl)anilino)phenyl]-1-ethyl-3,3-dimethylindol-2-ylidene]methyl]-4-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate

(4E)-2-[(E)-[5-[4-(4-carboxy-N-(4-carboxyphenyl)anilino)phenyl]-1-ethyl-3,3-dimethylindol-2-ylidene]methyl]-4-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate (PubChem CID 139261558) has the molecular formula C50H45N3O6 and a molecular weight of 783.93 g/mol. Its IUPAC name is (4E)-2-[(E)-[5-[4-(4-carboxy-N-(4-carboxyphenyl)anilino)phenyl]-1-ethyl-3,3-dimethylindol-2-ylidene]methyl]-4-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate.

Molecular Properties

• Compound Name: (4E)-2-[(E)-[5-[4-(4-carboxy-N-(4-carboxyphenyl)anilino)phenyl]-1-ethyl-3,3-dimethylindol-2-ylidene]methyl]-4-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate
• PubChem CID: 139261558
• Molecular Formula: C50H45N3O6
• Molecular Weight: 783.93 g/mol
• Exact Mass: 783.33
• IUPAC Name: (4E)-2-[(E)-[5-[4-(4-carboxy-N-(4-carboxyphenyl)anilino)phenyl]-1-ethyl-3,3-dimethylindol-2-ylidene]methyl]-4-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate
• 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)
• InChIKey: HBEVARMYYFSDGZ-UHFFFAOYSA-N
• XLogP: 9.44
• TPSA: 124.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.93
LogP ≤ 5	9.44
H-Bond Donors ≤ 5	2
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 (4E)-2-[(E)-[5-[4-(4-carboxy-N-(4-carboxyphenyl)anilino)phenyl]-1-ethyl-3,3-dimethylindol-2-ylidene]methyl]-4-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate?

The IUPAC name of (4E)-2-[(E)-[5-[4-(4-carboxy-N-(4-carboxyphenyl)anilino)phenyl]-1-ethyl-3,3-dimethylindol-2-ylidene]methyl]-4-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate (CID 139261558) is (4E)-2-[(E)-[5-[4-(4-carboxy-N-(4-carboxyphenyl)anilino)phenyl]-1-ethyl-3,3-dimethylindol-2-ylidene]methyl]-4-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate.

What is the SMILES notation for (4E)-2-[(E)-[5-[4-(4-carboxy-N-(4-carboxyphenyl)anilino)phenyl]-1-ethyl-3,3-dimethylindol-2-ylidene]methyl]-4-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate?

The canonical SMILES for (4E)-2-[(E)-[5-[4-(4-carboxy-N-(4-carboxyphenyl)anilino)phenyl]-1-ethyl-3,3-dimethylindol-2-ylidene]methyl]-4-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate 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 (4E)-2-[(E)-[5-[4-(4-carboxy-N-(4-carboxyphenyl)anilino)phenyl]-1-ethyl-3,3-dimethylindol-2-ylidene]methyl]-4-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate?

The InChIKey is HBEVARMYYFSDGZ-UHFFFAOYSA-N. 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).

What are the key properties of (4E)-2-[(E)-[5-[4-(4-carboxy-N-(4-carboxyphenyl)anilino)phenyl]-1-ethyl-3,3-dimethylindol-2-ylidene]methyl]-4-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate?

(4E)-2-[(E)-[5-[4-(4-carboxy-N-(4-carboxyphenyl)anilino)phenyl]-1-ethyl-3,3-dimethylindol-2-ylidene]methyl]-4-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate has a molecular weight of 783.93 g/mol, XLogP of 9.44, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-2-[(E)-[5-[4-(4-carboxy-N-(4-carboxyphenyl)anilino)phenyl]-1-ethyl-3,3-dimethylindol-2-ylidene]methyl]-4-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate is sourced from PubChem (CID 139261558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).