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

C23H13BrN4O2 — CID 58882271

IUPAC2-(5-bromo-1H-indol-3-yl)-5-nitro-1H-phenanthro[9,10-d]imidazole
SMILESO=[N+]([O-])c1ccc2c3ccccc3c3[nH]c(-c4c[nH]c5ccc(Br)cc45)nc3c2c1
InChIInChI=1S/C23H13BrN4O2/c24-12-5-8-20-17(9-12)19(11-25-20)23-26-21-16-4-2-1-3-14(16)15-7-6-13(28(29)30)10-18(15)22(21)27-23/h1-11,25H,(H,26,27)
InChIKeyNKRYCPCBWGOSHM-UHFFFAOYSA-N
MW457.29 g/mol
LogP6.69
Rot. Bonds2

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

2-(5-bromo-1H-indol-3-yl)-5-nitro-1H-phenanthro[9,10-d]imidazole (PubChem CID 58882271) 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)-5-nitro-1H-phenanthro[9,10-d]imidazole.

Molecular Properties

Compound Name2-(5-bromo-1H-indol-3-yl)-5-nitro-1H-phenanthro[9,10-d]imidazole
PubChem CID58882271
Molecular FormulaC23H13BrN4O2
Molecular Weight457.29 g/mol
Exact Mass456.02
IUPAC Name2-(5-bromo-1H-indol-3-yl)-5-nitro-1H-phenanthro[9,10-d]imidazole
SMILESO=[N+]([O-])c1ccc2c3ccccc3c3[nH]c(-c4c[nH]c5ccc(Br)cc45)nc3c2c1
InChIInChI=1S/C23H13BrN4O2/c24-12-5-8-20-17(9-12)19(11-25-20)23-26-21-16-4-2-1-3-14(16)15-7-6-13(28(29)30)10-18(15)22(21)27-23/h1-11,25H,(H,26,27)
InChIKeyNKRYCPCBWGOSHM-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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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-1H-indol-3-yl)-5-nitro-1H-phenanthro[9,10-d]imidazole?
The IUPAC name of 2-(5-bromo-1H-indol-3-yl)-5-nitro-1H-phenanthro[9,10-d]imidazole (CID 58882271) is 2-(5-bromo-1H-indol-3-yl)-5-nitro-1H-phenanthro[9,10-d]imidazole.
What is the SMILES notation for 2-(5-bromo-1H-indol-3-yl)-5-nitro-1H-phenanthro[9,10-d]imidazole?
The canonical SMILES for 2-(5-bromo-1H-indol-3-yl)-5-nitro-1H-phenanthro[9,10-d]imidazole is O=[N+]([O-])c1ccc2c3ccccc3c3[nH]c(-c4c[nH]c5ccc(Br)cc45)nc3c2c1.
What is the InChIKey of 2-(5-bromo-1H-indol-3-yl)-5-nitro-1H-phenanthro[9,10-d]imidazole?
The InChIKey is NKRYCPCBWGOSHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13BrN4O2/c24-12-5-8-20-17(9-12)19(11-25-20)23-26-21-16-4-2-1-3-14(16)15-7-6-13(28(29)30)10-18(15)22(21)27-23/h1-11,25H,(H,26,27).
What are the key properties of 2-(5-bromo-1H-indol-3-yl)-5-nitro-1H-phenanthro[9,10-d]imidazole?
2-(5-bromo-1H-indol-3-yl)-5-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)-5-nitro-1H-phenanthro[9,10-d]imidazole is sourced from PubChem (CID 58882271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).