3-hydroxy-2-[1-(4-methylphenyl)indol-3-yl]-4-[(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)methylidene]cyclobutan-1-one

C35H31N2O2+ — CID 91394969

About 3-hydroxy-2-[1-(4-methylphenyl)indol-3-yl]-4-[(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)methylidene]cyclobutan-1-one

3-hydroxy-2-[1-(4-methylphenyl)indol-3-yl]-4-[(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)methylidene]cyclobutan-1-one (PubChem CID 91394969) has the molecular formula C35H31N2O2+ and a molecular weight of 511.65 g/mol. Its IUPAC name is 3-hydroxy-2-[1-(4-methylphenyl)indol-3-yl]-4-[(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)methylidene]cyclobutan-1-one.

Molecular Properties

• Compound Name: 3-hydroxy-2-[1-(4-methylphenyl)indol-3-yl]-4-[(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)methylidene]cyclobutan-1-one
• PubChem CID: 91394969
• Molecular Formula: C35H31N2O2+
• Molecular Weight: 511.65 g/mol
• Exact Mass: 511.24
• IUPAC Name: 3-hydroxy-2-[1-(4-methylphenyl)indol-3-yl]-4-[(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)methylidene]cyclobutan-1-one
• SMILES: Cc1ccc(-n2cc(C3C(=O)C(=CC4=[N+](C)c5ccc6ccccc6c5C4(C)C)C3O)c3ccccc32)cc1
• InChI: InChI=1S/C35H31N2O2/c1-21-13-16-23(17-14-21)37-20-27(25-11-7-8-12-28(25)37)31-33(38)26(34(31)39)19-30-35(2,3)32-24-10-6-5-9-22(24)15-18-29(32)36(30)4/h5-20,31,33,38H,1-4H3/q+1
• InChIKey: NIFLOTJNTNMULV-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 45.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.65
LogP ≤ 5	6.75
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 3-hydroxy-2-[1-(4-methylphenyl)indol-3-yl]-4-[(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)methylidene]cyclobutan-1-one?

The IUPAC name of 3-hydroxy-2-[1-(4-methylphenyl)indol-3-yl]-4-[(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)methylidene]cyclobutan-1-one (CID 91394969) is 3-hydroxy-2-[1-(4-methylphenyl)indol-3-yl]-4-[(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)methylidene]cyclobutan-1-one.

What is the SMILES notation for 3-hydroxy-2-[1-(4-methylphenyl)indol-3-yl]-4-[(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)methylidene]cyclobutan-1-one?

The canonical SMILES for 3-hydroxy-2-[1-(4-methylphenyl)indol-3-yl]-4-[(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)methylidene]cyclobutan-1-one is Cc1ccc(-n2cc(C3C(=O)C(=CC4=[N+](C)c5ccc6ccccc6c5C4(C)C)C3O)c3ccccc32)cc1.

What is the InChIKey of 3-hydroxy-2-[1-(4-methylphenyl)indol-3-yl]-4-[(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)methylidene]cyclobutan-1-one?

The InChIKey is NIFLOTJNTNMULV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31N2O2/c1-21-13-16-23(17-14-21)37-20-27(25-11-7-8-12-28(25)37)31-33(38)26(34(31)39)19-30-35(2,3)32-24-10-6-5-9-22(24)15-18-29(32)36(30)4/h5-20,31,33,38H,1-4H3/q+1.

What are the key properties of 3-hydroxy-2-[1-(4-methylphenyl)indol-3-yl]-4-[(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)methylidene]cyclobutan-1-one?

3-hydroxy-2-[1-(4-methylphenyl)indol-3-yl]-4-[(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)methylidene]cyclobutan-1-one has a molecular weight of 511.65 g/mol, XLogP of 6.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxy-2-[1-(4-methylphenyl)indol-3-yl]-4-[(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)methylidene]cyclobutan-1-one is sourced from PubChem (CID 91394969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).