3-[5-(4-nitrophenyl)-4-phenyl-1H-imidazol-2-yl]-1H-indole

C23H16N4O2 — CID 3106829

About 3-[5-(4-nitrophenyl)-4-phenyl-1H-imidazol-2-yl]-1H-indole

3-[5-(4-nitrophenyl)-4-phenyl-1H-imidazol-2-yl]-1H-indole (PubChem CID 3106829) has the molecular formula C23H16N4O2 and a molecular weight of 380.41 g/mol. Its IUPAC name is 3-[5-(4-nitrophenyl)-4-phenyl-1H-imidazol-2-yl]-1H-indole.

Molecular Properties

• Compound Name: 3-[5-(4-nitrophenyl)-4-phenyl-1H-imidazol-2-yl]-1H-indole
• PubChem CID: 3106829
• Molecular Formula: C23H16N4O2
• Molecular Weight: 380.41 g/mol
• Exact Mass: 380.13
• IUPAC Name: 3-[5-(4-nitrophenyl)-4-phenyl-1H-imidazol-2-yl]-1H-indole
• SMILES: O=[N+]([O-])c1ccc(-c2[nH]c(-c3c[nH]c4ccccc34)nc2-c2ccccc2)cc1
• InChI: InChI=1S/C23H16N4O2/c28-27(29)17-12-10-16(11-13-17)22-21(15-6-2-1-3-7-15)25-23(26-22)19-14-24-20-9-5-4-8-18(19)20/h1-14,24H,(H,25,26)
• InChIKey: YMWVVNRXRGIEDD-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 87.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	380.41
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imidazole_A(19)', '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 3-[5-(4-nitrophenyl)-4-phenyl-1H-imidazol-2-yl]-1H-indole?

The IUPAC name of 3-[5-(4-nitrophenyl)-4-phenyl-1H-imidazol-2-yl]-1H-indole (CID 3106829) is 3-[5-(4-nitrophenyl)-4-phenyl-1H-imidazol-2-yl]-1H-indole.

What is the SMILES notation for 3-[5-(4-nitrophenyl)-4-phenyl-1H-imidazol-2-yl]-1H-indole?

The canonical SMILES for 3-[5-(4-nitrophenyl)-4-phenyl-1H-imidazol-2-yl]-1H-indole is O=[N+]([O-])c1ccc(-c2[nH]c(-c3c[nH]c4ccccc34)nc2-c2ccccc2)cc1.

What is the InChIKey of 3-[5-(4-nitrophenyl)-4-phenyl-1H-imidazol-2-yl]-1H-indole?

The InChIKey is YMWVVNRXRGIEDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N4O2/c28-27(29)17-12-10-16(11-13-17)22-21(15-6-2-1-3-7-15)25-23(26-22)19-14-24-20-9-5-4-8-18(19)20/h1-14,24H,(H,25,26).

What are the key properties of 3-[5-(4-nitrophenyl)-4-phenyl-1H-imidazol-2-yl]-1H-indole?

3-[5-(4-nitrophenyl)-4-phenyl-1H-imidazol-2-yl]-1H-indole has a molecular weight of 380.41 g/mol, XLogP of 5.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(4-nitrophenyl)-4-phenyl-1H-imidazol-2-yl]-1H-indole is sourced from PubChem (CID 3106829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).