2-(5-bromo-1H-indol-3-yl)-7-nitro-1H-phenanthro[9,10-d]imidazole

C23H13BrN4O2 — CID 58882254

IUPAC2-(5-bromo-1H-indol-3-yl)-7-nitro-1H-phenanthro[9,10-d]imidazole
SMILESO=[N+]([O-])c1cccc2c3nc(-c4c[nH]c5ccc(Br)cc45)[nH]c3c3ccccc3c12
InChIInChI=1S/C23H13BrN4O2/c24-12-8-9-18-16(10-12)17(11-25-18)23-26-21-14-5-2-1-4-13(14)20-15(22(21)27-23)6-3-7-19(20)28(29)30/h1-11,25H,(H,26,27)
InChIKeyXCKFWITYNOCSSW-UHFFFAOYSA-N
MW457.29 g/mol
LogP6.69
Rot. Bonds2

About 2-(5-bromo-1H-indol-3-yl)-7-nitro-1H-phenanthro[9,10-d]imidazole

2-(5-bromo-1H-indol-3-yl)-7-nitro-1H-phenanthro[9,10-d]imidazole (PubChem CID 58882254) has the molecular formula C23H13BrN4O2 and a molecular weight of 457.29 g/mol. Its IUPAC name is 2-(5-bromo-1H-indol-3-yl)-7-nitro-1H-phenanthro[9,10-d]imidazole.

Molecular Properties

Compound Name2-(5-bromo-1H-indol-3-yl)-7-nitro-1H-phenanthro[9,10-d]imidazole
PubChem CID58882254
Molecular FormulaC23H13BrN4O2
Molecular Weight457.29 g/mol
Exact Mass456.02
IUPAC Name2-(5-bromo-1H-indol-3-yl)-7-nitro-1H-phenanthro[9,10-d]imidazole
SMILESO=[N+]([O-])c1cccc2c3nc(-c4c[nH]c5ccc(Br)cc45)[nH]c3c3ccccc3c12
InChIInChI=1S/C23H13BrN4O2/c24-12-8-9-18-16(10-12)17(11-25-18)23-26-21-14-5-2-1-4-13(14)20-15(22(21)27-23)6-3-7-19(20)28(29)30/h1-11,25H,(H,26,27)
InChIKeyXCKFWITYNOCSSW-UHFFFAOYSA-N
XLogP6.69
TPSA87.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.29
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-(5-bromo-1H-indol-3-yl)-1H-phenanthro(9,10-d)imidazole
CID 11851317
5-Bromo-3-(4,5-diphenyl-1H-imidazol-2-yl)-1H-indole
CID 1099092
5-bromo-3-[5-(4-fluorophenyl)-4-phenyl-1H-imidazol-2-yl]-1H-indole
CID 1253579
2-(4-nitronaphthalen-1-yl)-1H-imidazo[4,5-g]quinoline
CID 57394719
3-[4,5-bis(4-phenylphenyl)-1H-imidazol-2-yl]-5-bromo-1H-indole
CID 10257358
3-[4,5-bis(4-bromophenyl)-1H-imidazol-2-yl]-5-bromo-1H-indole
CID 11180628
5-bromo-3-[5-(4-nitrophenyl)-4-phenyl-1H-imidazol-2-yl]-1H-indole
CID 11224936
5-bromo-3-[5-(4-bromophenyl)-4-phenyl-1H-imidazol-2-yl]-1H-indole
CID 11248920
4-[2-(5-bromo-1H-indol-3-yl)-4-[4-(dimethylamino)phenyl]-1H-imidazol-5-yl]-N,N-dimethylaniline
CID 11386485
5-bromo-3-[4-phenyl-5-(4-phenylphenyl)-1H-imidazol-2-yl]-1H-indole
CID 11420438
3-[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]-5-bromo-1H-indole
CID 46890791
3-[4,5-bis(4-nitrophenyl)-1H-imidazol-2-yl]-5-bromo-1H-indole
CID 46890925

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-1H-indol-3-yl)-7-nitro-1H-phenanthro[9,10-d]imidazole?
The IUPAC name of 2-(5-bromo-1H-indol-3-yl)-7-nitro-1H-phenanthro[9,10-d]imidazole (CID 58882254) is 2-(5-bromo-1H-indol-3-yl)-7-nitro-1H-phenanthro[9,10-d]imidazole.
What is the SMILES notation for 2-(5-bromo-1H-indol-3-yl)-7-nitro-1H-phenanthro[9,10-d]imidazole?
The canonical SMILES for 2-(5-bromo-1H-indol-3-yl)-7-nitro-1H-phenanthro[9,10-d]imidazole is O=[N+]([O-])c1cccc2c3nc(-c4c[nH]c5ccc(Br)cc45)[nH]c3c3ccccc3c12.
What is the InChIKey of 2-(5-bromo-1H-indol-3-yl)-7-nitro-1H-phenanthro[9,10-d]imidazole?
The InChIKey is XCKFWITYNOCSSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13BrN4O2/c24-12-8-9-18-16(10-12)17(11-25-18)23-26-21-14-5-2-1-4-13(14)20-15(22(21)27-23)6-3-7-19(20)28(29)30/h1-11,25H,(H,26,27).
What are the key properties of 2-(5-bromo-1H-indol-3-yl)-7-nitro-1H-phenanthro[9,10-d]imidazole?
2-(5-bromo-1H-indol-3-yl)-7-nitro-1H-phenanthro[9,10-d]imidazole has a molecular weight of 457.29 g/mol, XLogP of 6.69, 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)-7-nitro-1H-phenanthro[9,10-d]imidazole is sourced from PubChem (CID 58882254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).