3-hydroxy-2-[[1-(2-methoxyethyl)-3,3,5-trimethylindol-2-ylidene]methyl]-4-[[3,3,5-trimethyl-1-(2-methylpropyl)indol-1-ium-2-yl]methylidene]cyclobut-2-en-1-one

C35H43N2O3+ — CID 159061846

About 3-hydroxy-2-[[1-(2-methoxyethyl)-3,3,5-trimethylindol-2-ylidene]methyl]-4-[[3,3,5-trimethyl-1-(2-methylpropyl)indol-1-ium-2-yl]methylidene]cyclobut-2-en-1-one

3-hydroxy-2-[[1-(2-methoxyethyl)-3,3,5-trimethylindol-2-ylidene]methyl]-4-[[3,3,5-trimethyl-1-(2-methylpropyl)indol-1-ium-2-yl]methylidene]cyclobut-2-en-1-one (PubChem CID 159061846) has the molecular formula C35H43N2O3+ and a molecular weight of 539.74 g/mol. Its IUPAC name is 3-hydroxy-2-[[1-(2-methoxyethyl)-3,3,5-trimethylindol-2-ylidene]methyl]-4-[[3,3,5-trimethyl-1-(2-methylpropyl)indol-1-ium-2-yl]methylidene]cyclobut-2-en-1-one.

Molecular Properties

• Compound Name: 3-hydroxy-2-[[1-(2-methoxyethyl)-3,3,5-trimethylindol-2-ylidene]methyl]-4-[[3,3,5-trimethyl-1-(2-methylpropyl)indol-1-ium-2-yl]methylidene]cyclobut-2-en-1-one
• PubChem CID: 159061846
• Molecular Formula: C35H43N2O3+
• Molecular Weight: 539.74 g/mol
• Exact Mass: 539.33
• IUPAC Name: 3-hydroxy-2-[[1-(2-methoxyethyl)-3,3,5-trimethylindol-2-ylidene]methyl]-4-[[3,3,5-trimethyl-1-(2-methylpropyl)indol-1-ium-2-yl]methylidene]cyclobut-2-en-1-one
• SMILES: COCCN1C(=CC2=C(O)C(=CC3=[N+](CC(C)C)c4ccc(C)cc4C3(C)C)C2=O)C(C)(C)c2cc(C)ccc21
• InChI: InChI=1S/C35H42N2O3/c1-21(2)20-37-29-13-11-23(4)17-27(29)35(7,8)31(37)19-25-32(38)24(33(25)39)18-30-34(5,6)26-16-22(3)10-12-28(26)36(30)14-15-40-9/h10-13,16-19,21H,14-15,20H2,1-9H3/p+1
• InChIKey: OXVZVQOSVKRJGM-UHFFFAOYSA-O
• XLogP: 6.98
• TPSA: 52.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.74
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-2-[[1-(2-methoxyethyl)-3,3,5-trimethylindol-2-ylidene]methyl]-4-[[3,3,5-trimethyl-1-(2-methylpropyl)indol-1-ium-2-yl]methylidene]cyclobut-2-en-1-one?

The IUPAC name of 3-hydroxy-2-[[1-(2-methoxyethyl)-3,3,5-trimethylindol-2-ylidene]methyl]-4-[[3,3,5-trimethyl-1-(2-methylpropyl)indol-1-ium-2-yl]methylidene]cyclobut-2-en-1-one (CID 159061846) is 3-hydroxy-2-[[1-(2-methoxyethyl)-3,3,5-trimethylindol-2-ylidene]methyl]-4-[[3,3,5-trimethyl-1-(2-methylpropyl)indol-1-ium-2-yl]methylidene]cyclobut-2-en-1-one.

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

The canonical SMILES for 3-hydroxy-2-[[1-(2-methoxyethyl)-3,3,5-trimethylindol-2-ylidene]methyl]-4-[[3,3,5-trimethyl-1-(2-methylpropyl)indol-1-ium-2-yl]methylidene]cyclobut-2-en-1-one is COCCN1C(=CC2=C(O)C(=CC3=[N+](CC(C)C)c4ccc(C)cc4C3(C)C)C2=O)C(C)(C)c2cc(C)ccc21.

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

The InChIKey is OXVZVQOSVKRJGM-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H42N2O3/c1-21(2)20-37-29-13-11-23(4)17-27(29)35(7,8)31(37)19-25-32(38)24(33(25)39)18-30-34(5,6)26-16-22(3)10-12-28(26)36(30)14-15-40-9/h10-13,16-19,21H,14-15,20H2,1-9H3/p+1.

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

3-hydroxy-2-[[1-(2-methoxyethyl)-3,3,5-trimethylindol-2-ylidene]methyl]-4-[[3,3,5-trimethyl-1-(2-methylpropyl)indol-1-ium-2-yl]methylidene]cyclobut-2-en-1-one has a molecular weight of 539.74 g/mol, XLogP of 6.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxy-2-[[1-(2-methoxyethyl)-3,3,5-trimethylindol-2-ylidene]methyl]-4-[[3,3,5-trimethyl-1-(2-methylpropyl)indol-1-ium-2-yl]methylidene]cyclobut-2-en-1-one is sourced from PubChem (CID 159061846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).