3-[4,5-bis(4-nitrophenyl)-1H-imidazol-2-yl]-5-bromo-1H-indole

C23H14BrN5O4 — CID 46890925

IUPAC3-[4,5-bis(4-nitrophenyl)-1H-imidazol-2-yl]-5-bromo-1H-indole
SMILESO=[N+]([O-])c1ccc(-c2nc(-c3c[nH]c4ccc(Br)cc34)[nH]c2-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C23H14BrN5O4/c24-15-5-10-20-18(11-15)19(12-25-20)23-26-21(13-1-6-16(7-2-13)28(30)31)22(27-23)14-3-8-17(9-4-14)29(32)33/h1-12,25H,(H,26,27)
InChIKeyHRQJATCDFATICV-UHFFFAOYSA-N
MW504.30 g/mol
LogP6.47
Rot. Bonds5

About 3-[4,5-bis(4-nitrophenyl)-1H-imidazol-2-yl]-5-bromo-1H-indole

3-[4,5-bis(4-nitrophenyl)-1H-imidazol-2-yl]-5-bromo-1H-indole (PubChem CID 46890925) has the molecular formula C23H14BrN5O4 and a molecular weight of 504.30 g/mol. Its IUPAC name is 3-[4,5-bis(4-nitrophenyl)-1H-imidazol-2-yl]-5-bromo-1H-indole.

Molecular Properties

Compound Name3-[4,5-bis(4-nitrophenyl)-1H-imidazol-2-yl]-5-bromo-1H-indole
PubChem CID46890925
Molecular FormulaC23H14BrN5O4
Molecular Weight504.30 g/mol
Exact Mass503.02
IUPAC Name3-[4,5-bis(4-nitrophenyl)-1H-imidazol-2-yl]-5-bromo-1H-indole
SMILESO=[N+]([O-])c1ccc(-c2nc(-c3c[nH]c4ccc(Br)cc34)[nH]c2-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C23H14BrN5O4/c24-15-5-10-20-18(11-15)19(12-25-20)23-26-21(13-1-6-16(7-2-13)28(30)31)22(27-23)14-3-8-17(9-4-14)29(32)33/h1-12,25H,(H,26,27)
InChIKeyHRQJATCDFATICV-UHFFFAOYSA-N
XLogP6.47
TPSA130.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.30
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_A(19)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4,5-bis(4-nitrophenyl)-1H-imidazol-2-yl]-5-bromo-1H-indole?
The IUPAC name of 3-[4,5-bis(4-nitrophenyl)-1H-imidazol-2-yl]-5-bromo-1H-indole (CID 46890925) is 3-[4,5-bis(4-nitrophenyl)-1H-imidazol-2-yl]-5-bromo-1H-indole.
What is the SMILES notation for 3-[4,5-bis(4-nitrophenyl)-1H-imidazol-2-yl]-5-bromo-1H-indole?
The canonical SMILES for 3-[4,5-bis(4-nitrophenyl)-1H-imidazol-2-yl]-5-bromo-1H-indole is O=[N+]([O-])c1ccc(-c2nc(-c3c[nH]c4ccc(Br)cc34)[nH]c2-c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 3-[4,5-bis(4-nitrophenyl)-1H-imidazol-2-yl]-5-bromo-1H-indole?
The InChIKey is HRQJATCDFATICV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14BrN5O4/c24-15-5-10-20-18(11-15)19(12-25-20)23-26-21(13-1-6-16(7-2-13)28(30)31)22(27-23)14-3-8-17(9-4-14)29(32)33/h1-12,25H,(H,26,27).
What are the key properties of 3-[4,5-bis(4-nitrophenyl)-1H-imidazol-2-yl]-5-bromo-1H-indole?
3-[4,5-bis(4-nitrophenyl)-1H-imidazol-2-yl]-5-bromo-1H-indole has a molecular weight of 504.30 g/mol, XLogP of 6.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,5-bis(4-nitrophenyl)-1H-imidazol-2-yl]-5-bromo-1H-indole is sourced from PubChem (CID 46890925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).