3-hydroxy-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobut-2-en-1-one

C28H29N2O2+ — CID 101054428

About 3-hydroxy-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobut-2-en-1-one

3-hydroxy-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobut-2-en-1-one (PubChem CID 101054428) has the molecular formula C28H29N2O2+ and a molecular weight of 425.55 g/mol. Its IUPAC name is 3-hydroxy-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobut-2-en-1-one.

Molecular Properties

• Compound Name: 3-hydroxy-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobut-2-en-1-one
• PubChem CID: 101054428
• Molecular Formula: C28H29N2O2+
• Molecular Weight: 425.55 g/mol
• Exact Mass: 425.22
• IUPAC Name: 3-hydroxy-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobut-2-en-1-one
• SMILES: CN1/C(=C\C2=C(O)C(=CC3=[N+](C)c4ccccc4C3(C)C)C2=O)C(C)(C)c2ccccc21
• InChI: InChI=1S/C28H28N2O2/c1-27(2)19-11-7-9-13-21(19)29(5)23(27)15-17-25(31)18(26(17)32)16-24-28(3,4)20-12-8-10-14-22(20)30(24)6/h7-16H,1-6H3/p+1
• InChIKey: YOYCQJDHFJMODW-UHFFFAOYSA-O
• XLogP: 5.33
• TPSA: 43.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.55
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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 3-hydroxy-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobut-2-en-1-one?

The IUPAC name of 3-hydroxy-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobut-2-en-1-one (CID 101054428) is 3-hydroxy-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobut-2-en-1-one.

What is the SMILES notation for 3-hydroxy-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobut-2-en-1-one?

The canonical SMILES for 3-hydroxy-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobut-2-en-1-one is CN1/C(=C\C2=C(O)C(=CC3=[N+](C)c4ccccc4C3(C)C)C2=O)C(C)(C)c2ccccc21.

What is the InChIKey of 3-hydroxy-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobut-2-en-1-one?

The InChIKey is YOYCQJDHFJMODW-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H28N2O2/c1-27(2)19-11-7-9-13-21(19)29(5)23(27)15-17-25(31)18(26(17)32)16-24-28(3,4)20-12-8-10-14-22(20)30(24)6/h7-16H,1-6H3/p+1.

What are the key properties of 3-hydroxy-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobut-2-en-1-one?

3-hydroxy-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobut-2-en-1-one has a molecular weight of 425.55 g/mol, XLogP of 5.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxy-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobut-2-en-1-one is sourced from PubChem (CID 101054428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).