2-(5-bromo-1H-indol-3-yl)-5-nitroso-1H-phenanthro[9,10-d]imidazole

C23H13BrN4O — CID 89232034

IUPAC2-(5-bromo-1H-indol-3-yl)-5-nitroso-1H-phenanthro[9,10-d]imidazole
SMILESO=Nc1ccc2c3ccccc3c3[nH]c(-c4c[nH]c5ccc(Br)cc45)nc3c2c1
InChIInChI=1S/C23H13BrN4O/c24-12-5-8-20-17(9-12)19(11-25-20)23-26-21-16-4-2-1-3-14(16)15-7-6-13(28-29)10-18(15)22(21)27-23/h1-11,25H,(H,26,27)
InChIKeyHNERGRSVEQODNX-UHFFFAOYSA-N
MW441.29 g/mol
LogP7.18
Rot. Bonds2

About 2-(5-bromo-1H-indol-3-yl)-5-nitroso-1H-phenanthro[9,10-d]imidazole

2-(5-bromo-1H-indol-3-yl)-5-nitroso-1H-phenanthro[9,10-d]imidazole (PubChem CID 89232034) has the molecular formula C23H13BrN4O and a molecular weight of 441.29 g/mol. Its IUPAC name is 2-(5-bromo-1H-indol-3-yl)-5-nitroso-1H-phenanthro[9,10-d]imidazole.

Molecular Properties

Compound Name2-(5-bromo-1H-indol-3-yl)-5-nitroso-1H-phenanthro[9,10-d]imidazole
PubChem CID89232034
Molecular FormulaC23H13BrN4O
Molecular Weight441.29 g/mol
Exact Mass440.03
IUPAC Name2-(5-bromo-1H-indol-3-yl)-5-nitroso-1H-phenanthro[9,10-d]imidazole
SMILESO=Nc1ccc2c3ccccc3c3[nH]c(-c4c[nH]c5ccc(Br)cc45)nc3c2c1
InChIInChI=1S/C23H13BrN4O/c24-12-5-8-20-17(9-12)19(11-25-20)23-26-21-16-4-2-1-3-14(16)15-7-6-13(28-29)10-18(15)22(21)27-23/h1-11,25H,(H,26,27)
InChIKeyHNERGRSVEQODNX-UHFFFAOYSA-N
XLogP7.18
TPSA73.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.29
LogP ≤ 57.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(5-bromo-1H-indol-3-yl)-5-nitroso-1H-phenanthro[9,10-d]imidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-1H-indol-3-yl)-5-nitroso-1H-phenanthro[9,10-d]imidazole?
The IUPAC name of 2-(5-bromo-1H-indol-3-yl)-5-nitroso-1H-phenanthro[9,10-d]imidazole (CID 89232034) is 2-(5-bromo-1H-indol-3-yl)-5-nitroso-1H-phenanthro[9,10-d]imidazole.
What is the SMILES notation for 2-(5-bromo-1H-indol-3-yl)-5-nitroso-1H-phenanthro[9,10-d]imidazole?
The canonical SMILES for 2-(5-bromo-1H-indol-3-yl)-5-nitroso-1H-phenanthro[9,10-d]imidazole is O=Nc1ccc2c3ccccc3c3[nH]c(-c4c[nH]c5ccc(Br)cc45)nc3c2c1.
What is the InChIKey of 2-(5-bromo-1H-indol-3-yl)-5-nitroso-1H-phenanthro[9,10-d]imidazole?
The InChIKey is HNERGRSVEQODNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13BrN4O/c24-12-5-8-20-17(9-12)19(11-25-20)23-26-21-16-4-2-1-3-14(16)15-7-6-13(28-29)10-18(15)22(21)27-23/h1-11,25H,(H,26,27).
What are the key properties of 2-(5-bromo-1H-indol-3-yl)-5-nitroso-1H-phenanthro[9,10-d]imidazole?
2-(5-bromo-1H-indol-3-yl)-5-nitroso-1H-phenanthro[9,10-d]imidazole has a molecular weight of 441.29 g/mol, XLogP of 7.18, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-1H-indol-3-yl)-5-nitroso-1H-phenanthro[9,10-d]imidazole is sourced from PubChem (CID 89232034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).