6-(2,3,4,5,6-pentafluorophenyl)-9-(5-phenylfuran-2-yl)-3-pyridin-2-ylpyrido[3,4-b]indole

C32H16F5N3O — CID 140711335

About 6-(2,3,4,5,6-pentafluorophenyl)-9-(5-phenylfuran-2-yl)-3-pyridin-2-ylpyrido[3,4-b]indole

6-(2,3,4,5,6-pentafluorophenyl)-9-(5-phenylfuran-2-yl)-3-pyridin-2-ylpyrido[3,4-b]indole (PubChem CID 140711335) has the molecular formula C32H16F5N3O and a molecular weight of 553.49 g/mol. Its IUPAC name is 6-(2,3,4,5,6-pentafluorophenyl)-9-(5-phenylfuran-2-yl)-3-pyridin-2-ylpyrido[3,4-b]indole.

Molecular Properties

• Compound Name: 6-(2,3,4,5,6-pentafluorophenyl)-9-(5-phenylfuran-2-yl)-3-pyridin-2-ylpyrido[3,4-b]indole
• PubChem CID: 140711335
• Molecular Formula: C32H16F5N3O
• Molecular Weight: 553.49 g/mol
• Exact Mass: 553.12
• IUPAC Name: 6-(2,3,4,5,6-pentafluorophenyl)-9-(5-phenylfuran-2-yl)-3-pyridin-2-ylpyrido[3,4-b]indole
• SMILES: Fc1c(F)c(F)c(-c2ccc3c(c2)c2cc(-c4ccccn4)ncc2n3-c2ccc(-c3ccccc3)o2)c(F)c1F
• InChI: InChI=1S/C32H16F5N3O/c33-28-27(29(34)31(36)32(37)30(28)35)18-9-10-23-19(14-18)20-15-22(21-8-4-5-13-38-21)39-16-24(20)40(23)26-12-11-25(41-26)17-6-2-1-3-7-17/h1-16H
• InChIKey: SMRLTQWIBZDCBI-UHFFFAOYSA-N
• XLogP: 8.86
• TPSA: 43.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.49
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(2,3,4,5,6-pentafluorophenyl)-9-(5-phenylfuran-2-yl)-3-pyridin-2-ylpyrido[3,4-b]indole?

The IUPAC name of 6-(2,3,4,5,6-pentafluorophenyl)-9-(5-phenylfuran-2-yl)-3-pyridin-2-ylpyrido[3,4-b]indole (CID 140711335) is 6-(2,3,4,5,6-pentafluorophenyl)-9-(5-phenylfuran-2-yl)-3-pyridin-2-ylpyrido[3,4-b]indole.

What is the SMILES notation for 6-(2,3,4,5,6-pentafluorophenyl)-9-(5-phenylfuran-2-yl)-3-pyridin-2-ylpyrido[3,4-b]indole?

The canonical SMILES for 6-(2,3,4,5,6-pentafluorophenyl)-9-(5-phenylfuran-2-yl)-3-pyridin-2-ylpyrido[3,4-b]indole is Fc1c(F)c(F)c(-c2ccc3c(c2)c2cc(-c4ccccn4)ncc2n3-c2ccc(-c3ccccc3)o2)c(F)c1F.

What is the InChIKey of 6-(2,3,4,5,6-pentafluorophenyl)-9-(5-phenylfuran-2-yl)-3-pyridin-2-ylpyrido[3,4-b]indole?

The InChIKey is SMRLTQWIBZDCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H16F5N3O/c33-28-27(29(34)31(36)32(37)30(28)35)18-9-10-23-19(14-18)20-15-22(21-8-4-5-13-38-21)39-16-24(20)40(23)26-12-11-25(41-26)17-6-2-1-3-7-17/h1-16H.

What are the key properties of 6-(2,3,4,5,6-pentafluorophenyl)-9-(5-phenylfuran-2-yl)-3-pyridin-2-ylpyrido[3,4-b]indole?

6-(2,3,4,5,6-pentafluorophenyl)-9-(5-phenylfuran-2-yl)-3-pyridin-2-ylpyrido[3,4-b]indole has a molecular weight of 553.49 g/mol, XLogP of 8.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,3,4,5,6-pentafluorophenyl)-9-(5-phenylfuran-2-yl)-3-pyridin-2-ylpyrido[3,4-b]indole is sourced from PubChem (CID 140711335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).