(5-bromo-1-benzofuran-2-yl)-[1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone

C26H18BrN3O4 — CID 3351069

About (5-bromo-1-benzofuran-2-yl)-[1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone

(5-bromo-1-benzofuran-2-yl)-[1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone (PubChem CID 3351069) has the molecular formula C26H18BrN3O4 and a molecular weight of 516.35 g/mol. Its IUPAC name is (5-bromo-1-benzofuran-2-yl)-[1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone.

Molecular Properties

• Compound Name: (5-bromo-1-benzofuran-2-yl)-[1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
• PubChem CID: 3351069
• Molecular Formula: C26H18BrN3O4
• Molecular Weight: 516.35 g/mol
• Exact Mass: 515.05
• IUPAC Name: (5-bromo-1-benzofuran-2-yl)-[1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
• SMILES: O=C(c1cc2cc(Br)ccc2o1)N1CCc2c([nH]c3ccccc23)C1c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C26H18BrN3O4/c27-17-7-10-22-16(13-17)14-23(34-22)26(31)29-12-11-20-19-3-1-2-4-21(19)28-24(20)25(29)15-5-8-18(9-6-15)30(32)33/h1-10,13-14,25,28H,11-12H2
• InChIKey: WVFWIDPUKVMPLC-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 92.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.35
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5-bromo-1-benzofuran-2-yl)-[1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?

The IUPAC name of (5-bromo-1-benzofuran-2-yl)-[1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone (CID 3351069) is (5-bromo-1-benzofuran-2-yl)-[1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone.

What is the SMILES notation for (5-bromo-1-benzofuran-2-yl)-[1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?

The canonical SMILES for (5-bromo-1-benzofuran-2-yl)-[1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone is O=C(c1cc2cc(Br)ccc2o1)N1CCc2c([nH]c3ccccc23)C1c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of (5-bromo-1-benzofuran-2-yl)-[1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?

The InChIKey is WVFWIDPUKVMPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18BrN3O4/c27-17-7-10-22-16(13-17)14-23(34-22)26(31)29-12-11-20-19-3-1-2-4-21(19)28-24(20)25(29)15-5-8-18(9-6-15)30(32)33/h1-10,13-14,25,28H,11-12H2.

What are the key properties of (5-bromo-1-benzofuran-2-yl)-[1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?

(5-bromo-1-benzofuran-2-yl)-[1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone has a molecular weight of 516.35 g/mol, XLogP of 6.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5-bromo-1-benzofuran-2-yl)-[1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone is sourced from PubChem (CID 3351069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).