2-[3-(1-methyl-2H-imidazo[1,2-a]pyridin-1-ium-2-id-3-yl)phenoxy]-9-phenylpyrido[2,3-b]indole

C31H22N4O — CID 162234719

About 2-[3-(1-methyl-2H-imidazo[1,2-a]pyridin-1-ium-2-id-3-yl)phenoxy]-9-phenylpyrido[2,3-b]indole

2-[3-(1-methyl-2H-imidazo[1,2-a]pyridin-1-ium-2-id-3-yl)phenoxy]-9-phenylpyrido[2,3-b]indole (PubChem CID 162234719) has the molecular formula C31H22N4O and a molecular weight of 466.54 g/mol. Its IUPAC name is 2-[3-(1-methyl-2H-imidazo[1,2-a]pyridin-1-ium-2-id-3-yl)phenoxy]-9-phenylpyrido[2,3-b]indole.

Molecular Properties

• Compound Name: 2-[3-(1-methyl-2H-imidazo[1,2-a]pyridin-1-ium-2-id-3-yl)phenoxy]-9-phenylpyrido[2,3-b]indole
• PubChem CID: 162234719
• Molecular Formula: C31H22N4O
• Molecular Weight: 466.54 g/mol
• Exact Mass: 466.18
• IUPAC Name: 2-[3-(1-methyl-2H-imidazo[1,2-a]pyridin-1-ium-2-id-3-yl)phenoxy]-9-phenylpyrido[2,3-b]indole
• SMILES: C[n+]1[c-]c(-c2cccc(Oc3ccc4c5ccccc5n(-c5ccccc5)c4n3)c2)n2ccccc21
• InChI: InChI=1S/C31H22N4O/c1-33-21-28(34-19-8-7-16-30(33)34)22-10-9-13-24(20-22)36-29-18-17-26-25-14-5-6-15-27(25)35(31(26)32-29)23-11-3-2-4-12-23/h2-20H,1H3
• InChIKey: DWQGXDOBACZBII-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 35.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.54
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-methyl-2H-imidazo[1,2-a]pyridin-1-ium-2-id-3-yl)phenoxy]-9-phenylpyrido[2,3-b]indole?

The IUPAC name of 2-[3-(1-methyl-2H-imidazo[1,2-a]pyridin-1-ium-2-id-3-yl)phenoxy]-9-phenylpyrido[2,3-b]indole (CID 162234719) is 2-[3-(1-methyl-2H-imidazo[1,2-a]pyridin-1-ium-2-id-3-yl)phenoxy]-9-phenylpyrido[2,3-b]indole.

What is the SMILES notation for 2-[3-(1-methyl-2H-imidazo[1,2-a]pyridin-1-ium-2-id-3-yl)phenoxy]-9-phenylpyrido[2,3-b]indole?

The canonical SMILES for 2-[3-(1-methyl-2H-imidazo[1,2-a]pyridin-1-ium-2-id-3-yl)phenoxy]-9-phenylpyrido[2,3-b]indole is C[n+]1[c-]c(-c2cccc(Oc3ccc4c5ccccc5n(-c5ccccc5)c4n3)c2)n2ccccc21.

What is the InChIKey of 2-[3-(1-methyl-2H-imidazo[1,2-a]pyridin-1-ium-2-id-3-yl)phenoxy]-9-phenylpyrido[2,3-b]indole?

The InChIKey is DWQGXDOBACZBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22N4O/c1-33-21-28(34-19-8-7-16-30(33)34)22-10-9-13-24(20-22)36-29-18-17-26-25-14-5-6-15-27(25)35(31(26)32-29)23-11-3-2-4-12-23/h2-20H,1H3.

What are the key properties of 2-[3-(1-methyl-2H-imidazo[1,2-a]pyridin-1-ium-2-id-3-yl)phenoxy]-9-phenylpyrido[2,3-b]indole?

2-[3-(1-methyl-2H-imidazo[1,2-a]pyridin-1-ium-2-id-3-yl)phenoxy]-9-phenylpyrido[2,3-b]indole has a molecular weight of 466.54 g/mol, XLogP of 6.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(1-methyl-2H-imidazo[1,2-a]pyridin-1-ium-2-id-3-yl)phenoxy]-9-phenylpyrido[2,3-b]indole is sourced from PubChem (CID 162234719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).