2-[2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]isoindole-1,3-dione

C31H17BrN4O2 — CID 58882345

About 2-[2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]isoindole-1,3-dione

2-[2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]isoindole-1,3-dione (PubChem CID 58882345) has the molecular formula C31H17BrN4O2 and a molecular weight of 557.41 g/mol. Its IUPAC name is 2-[2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]isoindole-1,3-dione
• PubChem CID: 58882345
• Molecular Formula: C31H17BrN4O2
• Molecular Weight: 557.41 g/mol
• Exact Mass: 556.05
• IUPAC Name: 2-[2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]isoindole-1,3-dione
• SMILES: O=C1c2ccccc2C(=O)N1c1ccc2c3ccccc3c3[nH]c(-c4c[nH]c5ccc(Br)cc45)nc3c2c1
• InChI: InChI=1S/C31H17BrN4O2/c32-16-9-12-26-23(13-16)25(15-33-26)29-34-27-20-6-2-1-5-18(20)19-11-10-17(14-24(19)28(27)35-29)36-30(37)21-7-3-4-8-22(21)31(36)38/h1-15,33H,(H,34,35)
• InChIKey: SFFHUPFINFQHTE-UHFFFAOYSA-N
• XLogP: 7.58
• TPSA: 81.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.41
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]isoindole-1,3-dione?

The IUPAC name of 2-[2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]isoindole-1,3-dione (CID 58882345) is 2-[2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]isoindole-1,3-dione.

What is the SMILES notation for 2-[2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]isoindole-1,3-dione?

The canonical SMILES for 2-[2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1c1ccc2c3ccccc3c3[nH]c(-c4c[nH]c5ccc(Br)cc45)nc3c2c1.

What is the InChIKey of 2-[2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]isoindole-1,3-dione?

The InChIKey is SFFHUPFINFQHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H17BrN4O2/c32-16-9-12-26-23(13-16)25(15-33-26)29-34-27-20-6-2-1-5-18(20)19-11-10-17(14-24(19)28(27)35-29)36-30(37)21-7-3-4-8-22(21)31(36)38/h1-15,33H,(H,34,35).

What are the key properties of 2-[2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]isoindole-1,3-dione?

2-[2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]isoindole-1,3-dione has a molecular weight of 557.41 g/mol, XLogP of 7.58, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]isoindole-1,3-dione is sourced from PubChem (CID 58882345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).