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

C23H14BrN3 — CID 11851317

IUPAC2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole
SMILESBrc1ccc2[nH]cc(-c3nc4c5ccccc5c5ccccc5c4[nH]3)c2c1
InChIInChI=1S/C23H14BrN3/c24-13-9-10-20-18(11-13)19(12-25-20)23-26-21-16-7-3-1-5-14(16)15-6-2-4-8-17(15)22(21)27-23/h1-12,25H,(H,26,27)
InChIKeyXFVVNPCUAYGFFE-UHFFFAOYSA-N
MW412.29 g/mol
LogP6.78
Rot. Bonds1

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

2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole (PubChem CID 11851317) has the molecular formula C23H14BrN3 and a molecular weight of 412.29 g/mol. Its IUPAC name is 2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole.

Molecular Properties

Compound Name2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole
PubChem CID11851317
Molecular FormulaC23H14BrN3
Molecular Weight412.29 g/mol
Exact Mass411.04
IUPAC Name2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole
SMILESBrc1ccc2[nH]cc(-c3nc4c5ccccc5c5ccccc5c4[nH]3)c2c1
InChIInChI=1S/C23H14BrN3/c24-13-9-10-20-18(11-13)19(12-25-20)23-26-21-16-7-3-1-5-14(16)15-6-2-4-8-17(15)22(21)27-23/h1-12,25H,(H,26,27)
InChIKeyXFVVNPCUAYGFFE-UHFFFAOYSA-N
XLogP6.78
TPSA44.47 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.29
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole?
The IUPAC name of 2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole (CID 11851317) is 2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole.
What is the SMILES notation for 2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole?
The canonical SMILES for 2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole is Brc1ccc2[nH]cc(-c3nc4c5ccccc5c5ccccc5c4[nH]3)c2c1.
What is the InChIKey of 2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole?
The InChIKey is XFVVNPCUAYGFFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14BrN3/c24-13-9-10-20-18(11-13)19(12-25-20)23-26-21-16-7-3-1-5-14(16)15-6-2-4-8-17(15)22(21)27-23/h1-12,25H,(H,26,27).
What are the key properties of 2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole?
2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole has a molecular weight of 412.29 g/mol, XLogP of 6.78, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole is sourced from PubChem (CID 11851317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).