2-(5-bromo-1H-indol-3-yl)-6-fluoro-3H-phenanthro[9,10-d]imidazole

C23H13BrFN3 — CID 118602067

IUPAC2-(5-bromo-1H-indol-3-yl)-6-fluoro-3H-phenanthro[9,10-d]imidazole
SMILESFc1ccc2c(c1)c1ccccc1c1nc(-c3c[nH]c4ccc(Br)cc34)[nH]c21
InChIInChI=1S/C23H13BrFN3/c24-12-5-8-20-18(9-12)19(11-26-20)23-27-21-15-4-2-1-3-14(15)17-10-13(25)6-7-16(17)22(21)28-23/h1-11,26H,(H,27,28)
InChIKeyJKQXCLVJWZEGCL-UHFFFAOYSA-N
MW430.28 g/mol
LogP6.92
Rot. Bonds1

About 2-(5-bromo-1H-indol-3-yl)-6-fluoro-3H-phenanthro[9,10-d]imidazole

2-(5-bromo-1H-indol-3-yl)-6-fluoro-3H-phenanthro[9,10-d]imidazole (PubChem CID 118602067) has the molecular formula C23H13BrFN3 and a molecular weight of 430.28 g/mol. Its IUPAC name is 2-(5-bromo-1H-indol-3-yl)-6-fluoro-3H-phenanthro[9,10-d]imidazole.

Molecular Properties

Compound Name2-(5-bromo-1H-indol-3-yl)-6-fluoro-3H-phenanthro[9,10-d]imidazole
PubChem CID118602067
Molecular FormulaC23H13BrFN3
Molecular Weight430.28 g/mol
Exact Mass429.03
IUPAC Name2-(5-bromo-1H-indol-3-yl)-6-fluoro-3H-phenanthro[9,10-d]imidazole
SMILESFc1ccc2c(c1)c1ccccc1c1nc(-c3c[nH]c4ccc(Br)cc34)[nH]c21
InChIInChI=1S/C23H13BrFN3/c24-12-5-8-20-18(9-12)19(11-26-20)23-27-21-15-4-2-1-3-14(15)17-10-13(25)6-7-16(17)22(21)28-23/h1-11,26H,(H,27,28)
InChIKeyJKQXCLVJWZEGCL-UHFFFAOYSA-N
XLogP6.92
TPSA44.47 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.28
LogP ≤ 56.92
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)-6-fluoro-3H-phenanthro[9,10-d]imidazole?
The IUPAC name of 2-(5-bromo-1H-indol-3-yl)-6-fluoro-3H-phenanthro[9,10-d]imidazole (CID 118602067) is 2-(5-bromo-1H-indol-3-yl)-6-fluoro-3H-phenanthro[9,10-d]imidazole.
What is the SMILES notation for 2-(5-bromo-1H-indol-3-yl)-6-fluoro-3H-phenanthro[9,10-d]imidazole?
The canonical SMILES for 2-(5-bromo-1H-indol-3-yl)-6-fluoro-3H-phenanthro[9,10-d]imidazole is Fc1ccc2c(c1)c1ccccc1c1nc(-c3c[nH]c4ccc(Br)cc34)[nH]c21.
What is the InChIKey of 2-(5-bromo-1H-indol-3-yl)-6-fluoro-3H-phenanthro[9,10-d]imidazole?
The InChIKey is JKQXCLVJWZEGCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13BrFN3/c24-12-5-8-20-18(9-12)19(11-26-20)23-27-21-15-4-2-1-3-14(15)17-10-13(25)6-7-16(17)22(21)28-23/h1-11,26H,(H,27,28).
What are the key properties of 2-(5-bromo-1H-indol-3-yl)-6-fluoro-3H-phenanthro[9,10-d]imidazole?
2-(5-bromo-1H-indol-3-yl)-6-fluoro-3H-phenanthro[9,10-d]imidazole has a molecular weight of 430.28 g/mol, XLogP of 6.92, 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)-6-fluoro-3H-phenanthro[9,10-d]imidazole is sourced from PubChem (CID 118602067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).