2-[(1-ethyl-3,3,5-trimethylindol-2-ylidene)methyl]-3-hydroxy-4-[(1,3,3,5-tetramethylindol-1-ium-2-yl)methylidene]cyclobut-2-en-1-one

C31H35N2O2+ — CID 173281077

About 2-[(1-ethyl-3,3,5-trimethylindol-2-ylidene)methyl]-3-hydroxy-4-[(1,3,3,5-tetramethylindol-1-ium-2-yl)methylidene]cyclobut-2-en-1-one

2-[(1-ethyl-3,3,5-trimethylindol-2-ylidene)methyl]-3-hydroxy-4-[(1,3,3,5-tetramethylindol-1-ium-2-yl)methylidene]cyclobut-2-en-1-one (PubChem CID 173281077) has the molecular formula C31H35N2O2+ and a molecular weight of 467.63 g/mol. Its IUPAC name is 2-[(1-ethyl-3,3,5-trimethylindol-2-ylidene)methyl]-3-hydroxy-4-[(1,3,3,5-tetramethylindol-1-ium-2-yl)methylidene]cyclobut-2-en-1-one.

Molecular Properties

• Compound Name: 2-[(1-ethyl-3,3,5-trimethylindol-2-ylidene)methyl]-3-hydroxy-4-[(1,3,3,5-tetramethylindol-1-ium-2-yl)methylidene]cyclobut-2-en-1-one
• PubChem CID: 173281077
• Molecular Formula: C31H35N2O2+
• Molecular Weight: 467.63 g/mol
• Exact Mass: 467.27
• IUPAC Name: 2-[(1-ethyl-3,3,5-trimethylindol-2-ylidene)methyl]-3-hydroxy-4-[(1,3,3,5-tetramethylindol-1-ium-2-yl)methylidene]cyclobut-2-en-1-one
• SMILES: CCN1C(=CC2=C(O)C(=CC3=[N+](C)c4ccc(C)cc4C3(C)C)C2=O)C(C)(C)c2cc(C)ccc21
• InChI: InChI=1S/C31H34N2O2/c1-9-33-25-13-11-19(3)15-23(25)31(6,7)27(33)17-21-28(34)20(29(21)35)16-26-30(4,5)22-14-18(2)10-12-24(22)32(26)8/h10-17H,9H2,1-8H3/p+1
• InChIKey: RKMALCQMCCZGAB-UHFFFAOYSA-O
• XLogP: 6.33
• TPSA: 43.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.63
LogP ≤ 5	6.33
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 2-[(1-ethyl-3,3,5-trimethylindol-2-ylidene)methyl]-3-hydroxy-4-[(1,3,3,5-tetramethylindol-1-ium-2-yl)methylidene]cyclobut-2-en-1-one?

The IUPAC name of 2-[(1-ethyl-3,3,5-trimethylindol-2-ylidene)methyl]-3-hydroxy-4-[(1,3,3,5-tetramethylindol-1-ium-2-yl)methylidene]cyclobut-2-en-1-one (CID 173281077) is 2-[(1-ethyl-3,3,5-trimethylindol-2-ylidene)methyl]-3-hydroxy-4-[(1,3,3,5-tetramethylindol-1-ium-2-yl)methylidene]cyclobut-2-en-1-one.

What is the SMILES notation for 2-[(1-ethyl-3,3,5-trimethylindol-2-ylidene)methyl]-3-hydroxy-4-[(1,3,3,5-tetramethylindol-1-ium-2-yl)methylidene]cyclobut-2-en-1-one?

The canonical SMILES for 2-[(1-ethyl-3,3,5-trimethylindol-2-ylidene)methyl]-3-hydroxy-4-[(1,3,3,5-tetramethylindol-1-ium-2-yl)methylidene]cyclobut-2-en-1-one is CCN1C(=CC2=C(O)C(=CC3=[N+](C)c4ccc(C)cc4C3(C)C)C2=O)C(C)(C)c2cc(C)ccc21.

What is the InChIKey of 2-[(1-ethyl-3,3,5-trimethylindol-2-ylidene)methyl]-3-hydroxy-4-[(1,3,3,5-tetramethylindol-1-ium-2-yl)methylidene]cyclobut-2-en-1-one?

The InChIKey is RKMALCQMCCZGAB-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H34N2O2/c1-9-33-25-13-11-19(3)15-23(25)31(6,7)27(33)17-21-28(34)20(29(21)35)16-26-30(4,5)22-14-18(2)10-12-24(22)32(26)8/h10-17H,9H2,1-8H3/p+1.

What are the key properties of 2-[(1-ethyl-3,3,5-trimethylindol-2-ylidene)methyl]-3-hydroxy-4-[(1,3,3,5-tetramethylindol-1-ium-2-yl)methylidene]cyclobut-2-en-1-one?

2-[(1-ethyl-3,3,5-trimethylindol-2-ylidene)methyl]-3-hydroxy-4-[(1,3,3,5-tetramethylindol-1-ium-2-yl)methylidene]cyclobut-2-en-1-one has a molecular weight of 467.63 g/mol, XLogP of 6.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1-ethyl-3,3,5-trimethylindol-2-ylidene)methyl]-3-hydroxy-4-[(1,3,3,5-tetramethylindol-1-ium-2-yl)methylidene]cyclobut-2-en-1-one is sourced from PubChem (CID 173281077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).