(4E)-2-[(E)-[5-[4-(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

C49H45N3O4 — CID 139261556

About (4E)-2-[(E)-[5-[4-(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-(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 139261556) has the molecular formula C49H45N3O4 and a molecular weight of 739.92 g/mol. Its IUPAC name is (4E)-2-[(E)-[5-[4-(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-(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: 139261556
• Molecular Formula: C49H45N3O4
• Molecular Weight: 739.92 g/mol
• Exact Mass: 739.34
• IUPAC Name: (4E)-2-[(E)-[5-[4-(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(c4ccccc4)c4ccc(C(=O)O)cc4)cc3)ccc21
• InChI: InChI=1S/C49H45N3O4/c1-7-50-41-17-13-12-16-39(41)48(3,4)43(50)29-37-45(53)38(46(37)54)30-44-49(5,6)40-28-33(22-27-42(40)51(44)8-2)31-18-23-35(24-19-31)52(34-14-10-9-11-15-34)36-25-20-32(21-26-36)47(55)56/h9-30H,7-8H2,1-6H3,(H-,53,54,55,56)
• InChIKey: MTQMPGUULWIFOR-UHFFFAOYSA-N
• XLogP: 9.74
• TPSA: 86.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.92
LogP ≤ 5	9.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-(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-(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 139261556) is (4E)-2-[(E)-[5-[4-(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-(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-(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(c4ccccc4)c4ccc(C(=O)O)cc4)cc3)ccc21.

What is the InChIKey of (4E)-2-[(E)-[5-[4-(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 MTQMPGUULWIFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H45N3O4/c1-7-50-41-17-13-12-16-39(41)48(3,4)43(50)29-37-45(53)38(46(37)54)30-44-49(5,6)40-28-33(22-27-42(40)51(44)8-2)31-18-23-35(24-19-31)52(34-14-10-9-11-15-34)36-25-20-32(21-26-36)47(55)56/h9-30H,7-8H2,1-6H3,(H-,53,54,55,56).

What are the key properties of (4E)-2-[(E)-[5-[4-(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-(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 739.92 g/mol, XLogP of 9.74, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-2-[(E)-[5-[4-(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 139261556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).