2-(5-bromo-1H-indol-3-yl)-1H-imidazo[4,5-f][1,10]phenanthroline

C21H12BrN5 — CID 12001179

IUPAC2-(5-bromo-1H-indol-3-yl)-1H-imidazo[4,5-f][1,10]phenanthroline
SMILESBrc1ccc2[nH]cc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)c2c1
InChIInChI=1S/C21H12BrN5/c22-11-5-6-16-14(9-11)15(10-25-16)21-26-19-12-3-1-7-23-17(12)18-13(20(19)27-21)4-2-8-24-18/h1-10,25H,(H,26,27)
InChIKeyVPCBJXAUQDGCPX-UHFFFAOYSA-N
MW414.27 g/mol
LogP5.57
Rot. Bonds1

About 2-(5-bromo-1H-indol-3-yl)-1H-imidazo[4,5-f][1,10]phenanthroline

2-(5-bromo-1H-indol-3-yl)-1H-imidazo[4,5-f][1,10]phenanthroline (PubChem CID 12001179) has the molecular formula C21H12BrN5 and a molecular weight of 414.27 g/mol. Its IUPAC name is 2-(5-bromo-1H-indol-3-yl)-1H-imidazo[4,5-f][1,10]phenanthroline.

Molecular Properties

Compound Name2-(5-bromo-1H-indol-3-yl)-1H-imidazo[4,5-f][1,10]phenanthroline
PubChem CID12001179
Molecular FormulaC21H12BrN5
Molecular Weight414.27 g/mol
Exact Mass413.03
IUPAC Name2-(5-bromo-1H-indol-3-yl)-1H-imidazo[4,5-f][1,10]phenanthroline
SMILESBrc1ccc2[nH]cc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)c2c1
InChIInChI=1S/C21H12BrN5/c22-11-5-6-16-14(9-11)15(10-25-16)21-26-19-12-3-1-7-23-17(12)18-13(20(19)27-21)4-2-8-24-18/h1-10,25H,(H,26,27)
InChIKeyVPCBJXAUQDGCPX-UHFFFAOYSA-N
XLogP5.57
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.27
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-imidazo[4,5-f][1,10]phenanthroline?
The IUPAC name of 2-(5-bromo-1H-indol-3-yl)-1H-imidazo[4,5-f][1,10]phenanthroline (CID 12001179) is 2-(5-bromo-1H-indol-3-yl)-1H-imidazo[4,5-f][1,10]phenanthroline.
What is the SMILES notation for 2-(5-bromo-1H-indol-3-yl)-1H-imidazo[4,5-f][1,10]phenanthroline?
The canonical SMILES for 2-(5-bromo-1H-indol-3-yl)-1H-imidazo[4,5-f][1,10]phenanthroline is Brc1ccc2[nH]cc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)c2c1.
What is the InChIKey of 2-(5-bromo-1H-indol-3-yl)-1H-imidazo[4,5-f][1,10]phenanthroline?
The InChIKey is VPCBJXAUQDGCPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12BrN5/c22-11-5-6-16-14(9-11)15(10-25-16)21-26-19-12-3-1-7-23-17(12)18-13(20(19)27-21)4-2-8-24-18/h1-10,25H,(H,26,27).
What are the key properties of 2-(5-bromo-1H-indol-3-yl)-1H-imidazo[4,5-f][1,10]phenanthroline?
2-(5-bromo-1H-indol-3-yl)-1H-imidazo[4,5-f][1,10]phenanthroline has a molecular weight of 414.27 g/mol, XLogP of 5.57, 1 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)-1H-imidazo[4,5-f][1,10]phenanthroline is sourced from PubChem (CID 12001179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).