4-hydroxy-5-[(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)methylidene]-3-[(1,1,3-trimethylbenzo[e]indol-2-ylidene)methyl]cyclopent-3-ene-1,2-dione

C37H33N2O3+ — CID 54322839

About 4-hydroxy-5-[(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)methylidene]-3-[(1,1,3-trimethylbenzo[e]indol-2-ylidene)methyl]cyclopent-3-ene-1,2-dione

4-hydroxy-5-[(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)methylidene]-3-[(1,1,3-trimethylbenzo[e]indol-2-ylidene)methyl]cyclopent-3-ene-1,2-dione (PubChem CID 54322839) has the molecular formula C37H33N2O3+ and a molecular weight of 553.68 g/mol. Its IUPAC name is 4-hydroxy-5-[(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)methylidene]-3-[(1,1,3-trimethylbenzo[e]indol-2-ylidene)methyl]cyclopent-3-ene-1,2-dione.

Molecular Properties

• Compound Name: 4-hydroxy-5-[(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)methylidene]-3-[(1,1,3-trimethylbenzo[e]indol-2-ylidene)methyl]cyclopent-3-ene-1,2-dione
• PubChem CID: 54322839
• Molecular Formula: C37H33N2O3+
• Molecular Weight: 553.68 g/mol
• Exact Mass: 553.25
• IUPAC Name: 4-hydroxy-5-[(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)methylidene]-3-[(1,1,3-trimethylbenzo[e]indol-2-ylidene)methyl]cyclopent-3-ene-1,2-dione
• SMILES: CN1C(=CC2=C(O)C(=CC3=[N+](C)c4ccc5ccccc5c4C3(C)C)C(=O)C2=O)C(C)(C)c2c1ccc1ccccc21
• InChI: InChI=1S/C37H32N2O3/c1-36(2)29(38(5)27-17-15-21-11-7-9-13-23(21)31(27)36)19-25-33(40)26(35(42)34(25)41)20-30-37(3,4)32-24-14-10-8-12-22(24)16-18-28(32)39(30)6/h7-20H,1-6H3/p+1
• InChIKey: WMTZDNBVUDPHHC-UHFFFAOYSA-O
• XLogP: 7.20
• TPSA: 60.62 Ų
• H-Bond Donors: 1
• 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	7.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'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-hydroxy-5-[(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)methylidene]-3-[(1,1,3-trimethylbenzo[e]indol-2-ylidene)methyl]cyclopent-3-ene-1,2-dione?

The IUPAC name of 4-hydroxy-5-[(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)methylidene]-3-[(1,1,3-trimethylbenzo[e]indol-2-ylidene)methyl]cyclopent-3-ene-1,2-dione (CID 54322839) is 4-hydroxy-5-[(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)methylidene]-3-[(1,1,3-trimethylbenzo[e]indol-2-ylidene)methyl]cyclopent-3-ene-1,2-dione.

What is the SMILES notation for 4-hydroxy-5-[(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)methylidene]-3-[(1,1,3-trimethylbenzo[e]indol-2-ylidene)methyl]cyclopent-3-ene-1,2-dione?

The canonical SMILES for 4-hydroxy-5-[(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)methylidene]-3-[(1,1,3-trimethylbenzo[e]indol-2-ylidene)methyl]cyclopent-3-ene-1,2-dione is CN1C(=CC2=C(O)C(=CC3=[N+](C)c4ccc5ccccc5c4C3(C)C)C(=O)C2=O)C(C)(C)c2c1ccc1ccccc21.

What is the InChIKey of 4-hydroxy-5-[(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)methylidene]-3-[(1,1,3-trimethylbenzo[e]indol-2-ylidene)methyl]cyclopent-3-ene-1,2-dione?

The InChIKey is WMTZDNBVUDPHHC-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H32N2O3/c1-36(2)29(38(5)27-17-15-21-11-7-9-13-23(21)31(27)36)19-25-33(40)26(35(42)34(25)41)20-30-37(3,4)32-24-14-10-8-12-22(24)16-18-28(32)39(30)6/h7-20H,1-6H3/p+1.

What are the key properties of 4-hydroxy-5-[(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)methylidene]-3-[(1,1,3-trimethylbenzo[e]indol-2-ylidene)methyl]cyclopent-3-ene-1,2-dione?

4-hydroxy-5-[(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)methylidene]-3-[(1,1,3-trimethylbenzo[e]indol-2-ylidene)methyl]cyclopent-3-ene-1,2-dione has a molecular weight of 553.68 g/mol, XLogP of 7.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-5-[(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)methylidene]-3-[(1,1,3-trimethylbenzo[e]indol-2-ylidene)methyl]cyclopent-3-ene-1,2-dione is sourced from PubChem (CID 54322839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).