2-[3-oxo-2-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-4-[(1,3,3-trimethyl-2H-indol-2-yl)methylidene]cyclobutylidene]indene-1,3-dione

C37H33N2O3+ — CID 91219927

About 2-[3-oxo-2-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-4-[(1,3,3-trimethyl-2H-indol-2-yl)methylidene]cyclobutylidene]indene-1,3-dione

2-[3-oxo-2-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-4-[(1,3,3-trimethyl-2H-indol-2-yl)methylidene]cyclobutylidene]indene-1,3-dione (PubChem CID 91219927) has the molecular formula C37H33N2O3+ and a molecular weight of 553.68 g/mol. Its IUPAC name is 2-[3-oxo-2-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-4-[(1,3,3-trimethyl-2H-indol-2-yl)methylidene]cyclobutylidene]indene-1,3-dione.

Molecular Properties

• Compound Name: 2-[3-oxo-2-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-4-[(1,3,3-trimethyl-2H-indol-2-yl)methylidene]cyclobutylidene]indene-1,3-dione
• PubChem CID: 91219927
• Molecular Formula: C37H33N2O3+
• Molecular Weight: 553.68 g/mol
• Exact Mass: 553.25
• IUPAC Name: 2-[3-oxo-2-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-4-[(1,3,3-trimethyl-2H-indol-2-yl)methylidene]cyclobutylidene]indene-1,3-dione
• SMILES: CN1c2ccccc2C(C)(C)C1C=C1C(=O)C(=CC2=[N+](C)c3ccccc3C2(C)C)C1=C1C(=O)c2ccccc2C1=O
• InChI: InChI=1S/C37H33N2O3/c1-36(2)25-15-9-11-17-27(25)38(5)29(36)19-23-31(32-34(41)21-13-7-8-14-22(21)35(32)42)24(33(23)40)20-30-37(3,4)26-16-10-12-18-28(26)39(30)6/h7-20,29H,1-6H3/q+1
• InChIKey: ATEUXFLOWYRHNX-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 57.46 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.68
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-oxo-2-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-4-[(1,3,3-trimethyl-2H-indol-2-yl)methylidene]cyclobutylidene]indene-1,3-dione?

The IUPAC name of 2-[3-oxo-2-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-4-[(1,3,3-trimethyl-2H-indol-2-yl)methylidene]cyclobutylidene]indene-1,3-dione (CID 91219927) is 2-[3-oxo-2-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-4-[(1,3,3-trimethyl-2H-indol-2-yl)methylidene]cyclobutylidene]indene-1,3-dione.

What is the SMILES notation for 2-[3-oxo-2-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-4-[(1,3,3-trimethyl-2H-indol-2-yl)methylidene]cyclobutylidene]indene-1,3-dione?

The canonical SMILES for 2-[3-oxo-2-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-4-[(1,3,3-trimethyl-2H-indol-2-yl)methylidene]cyclobutylidene]indene-1,3-dione is CN1c2ccccc2C(C)(C)C1C=C1C(=O)C(=CC2=[N+](C)c3ccccc3C2(C)C)C1=C1C(=O)c2ccccc2C1=O.

What is the InChIKey of 2-[3-oxo-2-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-4-[(1,3,3-trimethyl-2H-indol-2-yl)methylidene]cyclobutylidene]indene-1,3-dione?

The InChIKey is ATEUXFLOWYRHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33N2O3/c1-36(2)25-15-9-11-17-27(25)38(5)29(36)19-23-31(32-34(41)21-13-7-8-14-22(21)35(32)42)24(33(23)40)20-30-37(3,4)26-16-10-12-18-28(26)39(30)6/h7-20,29H,1-6H3/q+1.

What are the key properties of 2-[3-oxo-2-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-4-[(1,3,3-trimethyl-2H-indol-2-yl)methylidene]cyclobutylidene]indene-1,3-dione?

2-[3-oxo-2-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-4-[(1,3,3-trimethyl-2H-indol-2-yl)methylidene]cyclobutylidene]indene-1,3-dione has a molecular weight of 553.68 g/mol, XLogP of 6.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-oxo-2-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-4-[(1,3,3-trimethyl-2H-indol-2-yl)methylidene]cyclobutylidene]indene-1,3-dione is sourced from PubChem (CID 91219927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).