4-[[1-(carboxymethyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[[1-(carboxymethyl)-3,3-dimethylindol-2-ylidene]methyl]-3-oxocyclobuten-1-olate

C30H28N2O6 — CID 59449465

About 4-[[1-(carboxymethyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[[1-(carboxymethyl)-3,3-dimethylindol-2-ylidene]methyl]-3-oxocyclobuten-1-olate

4-[[1-(carboxymethyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[[1-(carboxymethyl)-3,3-dimethylindol-2-ylidene]methyl]-3-oxocyclobuten-1-olate (PubChem CID 59449465) has the molecular formula C30H28N2O6 and a molecular weight of 512.56 g/mol. Its IUPAC name is 4-[[1-(carboxymethyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[[1-(carboxymethyl)-3,3-dimethylindol-2-ylidene]methyl]-3-oxocyclobuten-1-olate.

Molecular Properties

• Compound Name: 4-[[1-(carboxymethyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[[1-(carboxymethyl)-3,3-dimethylindol-2-ylidene]methyl]-3-oxocyclobuten-1-olate
• PubChem CID: 59449465
• Molecular Formula: C30H28N2O6
• Molecular Weight: 512.56 g/mol
• Exact Mass: 512.19
• IUPAC Name: 4-[[1-(carboxymethyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[[1-(carboxymethyl)-3,3-dimethylindol-2-ylidene]methyl]-3-oxocyclobuten-1-olate
• SMILES: CC1(C)C(=CC2=C([O-])C(=CC3=[N+](CC(=O)O)c4ccccc4C3(C)C)C2=O)N(CC(=O)O)c2ccccc21
• InChI: InChI=1S/C30H28N2O6/c1-29(2)19-9-5-7-11-21(19)31(15-25(33)34)23(29)13-17-27(37)18(28(17)38)14-24-30(3,4)20-10-6-8-12-22(20)32(24)16-26(35)36/h5-14H,15-16H2,1-4H3,(H2-,33,34,35,36,37,38)
• InChIKey: FTZBBJPWTOKEQG-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 120.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.56
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	2
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 4-[[1-(carboxymethyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[[1-(carboxymethyl)-3,3-dimethylindol-2-ylidene]methyl]-3-oxocyclobuten-1-olate?

The IUPAC name of 4-[[1-(carboxymethyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[[1-(carboxymethyl)-3,3-dimethylindol-2-ylidene]methyl]-3-oxocyclobuten-1-olate (CID 59449465) is 4-[[1-(carboxymethyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[[1-(carboxymethyl)-3,3-dimethylindol-2-ylidene]methyl]-3-oxocyclobuten-1-olate.

What is the SMILES notation for 4-[[1-(carboxymethyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[[1-(carboxymethyl)-3,3-dimethylindol-2-ylidene]methyl]-3-oxocyclobuten-1-olate?

The canonical SMILES for 4-[[1-(carboxymethyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[[1-(carboxymethyl)-3,3-dimethylindol-2-ylidene]methyl]-3-oxocyclobuten-1-olate is CC1(C)C(=CC2=C([O-])C(=CC3=[N+](CC(=O)O)c4ccccc4C3(C)C)C2=O)N(CC(=O)O)c2ccccc21.

What is the InChIKey of 4-[[1-(carboxymethyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[[1-(carboxymethyl)-3,3-dimethylindol-2-ylidene]methyl]-3-oxocyclobuten-1-olate?

The InChIKey is FTZBBJPWTOKEQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O6/c1-29(2)19-9-5-7-11-21(19)31(15-25(33)34)23(29)13-17-27(37)18(28(17)38)14-24-30(3,4)20-10-6-8-12-22(20)32(24)16-26(35)36/h5-14H,15-16H2,1-4H3,(H2-,33,34,35,36,37,38).

What are the key properties of 4-[[1-(carboxymethyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[[1-(carboxymethyl)-3,3-dimethylindol-2-ylidene]methyl]-3-oxocyclobuten-1-olate?

4-[[1-(carboxymethyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[[1-(carboxymethyl)-3,3-dimethylindol-2-ylidene]methyl]-3-oxocyclobuten-1-olate has a molecular weight of 512.56 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-(carboxymethyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[[1-(carboxymethyl)-3,3-dimethylindol-2-ylidene]methyl]-3-oxocyclobuten-1-olate is sourced from PubChem (CID 59449465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).