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

C23H12BrN5O4 — CID 58882308

IUPAC2-(5-bromo-1H-indol-3-yl)-6,9-dinitro-1H-phenanthro[9,10-d]imidazole
SMILESO=[N+]([O-])c1ccc2c(c1)c1cc([N+](=O)[O-])ccc1c1[nH]c(-c3c[nH]c4ccc(Br)cc34)nc21
InChIInChI=1S/C23H12BrN5O4/c24-11-1-6-20-18(7-11)19(10-25-20)23-26-21-14-4-2-12(28(30)31)8-16(14)17-9-13(29(32)33)3-5-15(17)22(21)27-23/h1-10,25H,(H,26,27)
InChIKeyMCAHJNFXUIXVSW-UHFFFAOYSA-N
MW502.28 g/mol
LogP6.60
Rot. Bonds3

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

2-(5-bromo-1H-indol-3-yl)-6,9-dinitro-1H-phenanthro[9,10-d]imidazole (PubChem CID 58882308) has the molecular formula C23H12BrN5O4 and a molecular weight of 502.28 g/mol. Its IUPAC name is 2-(5-bromo-1H-indol-3-yl)-6,9-dinitro-1H-phenanthro[9,10-d]imidazole.

Molecular Properties

Compound Name2-(5-bromo-1H-indol-3-yl)-6,9-dinitro-1H-phenanthro[9,10-d]imidazole
PubChem CID58882308
Molecular FormulaC23H12BrN5O4
Molecular Weight502.28 g/mol
Exact Mass501.01
IUPAC Name2-(5-bromo-1H-indol-3-yl)-6,9-dinitro-1H-phenanthro[9,10-d]imidazole
SMILESO=[N+]([O-])c1ccc2c(c1)c1cc([N+](=O)[O-])ccc1c1[nH]c(-c3c[nH]c4ccc(Br)cc34)nc21
InChIInChI=1S/C23H12BrN5O4/c24-11-1-6-20-18(7-11)19(10-25-20)23-26-21-14-4-2-12(28(30)31)8-16(14)17-9-13(29(32)33)3-5-15(17)22(21)27-23/h1-10,25H,(H,26,27)
InChIKeyMCAHJNFXUIXVSW-UHFFFAOYSA-N
XLogP6.60
TPSA130.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.28
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-6,9-dinitro-1H-phenanthro[9,10-d]imidazole?
The IUPAC name of 2-(5-bromo-1H-indol-3-yl)-6,9-dinitro-1H-phenanthro[9,10-d]imidazole (CID 58882308) is 2-(5-bromo-1H-indol-3-yl)-6,9-dinitro-1H-phenanthro[9,10-d]imidazole.
What is the SMILES notation for 2-(5-bromo-1H-indol-3-yl)-6,9-dinitro-1H-phenanthro[9,10-d]imidazole?
The canonical SMILES for 2-(5-bromo-1H-indol-3-yl)-6,9-dinitro-1H-phenanthro[9,10-d]imidazole is O=[N+]([O-])c1ccc2c(c1)c1cc([N+](=O)[O-])ccc1c1[nH]c(-c3c[nH]c4ccc(Br)cc34)nc21.
What is the InChIKey of 2-(5-bromo-1H-indol-3-yl)-6,9-dinitro-1H-phenanthro[9,10-d]imidazole?
The InChIKey is MCAHJNFXUIXVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12BrN5O4/c24-11-1-6-20-18(7-11)19(10-25-20)23-26-21-14-4-2-12(28(30)31)8-16(14)17-9-13(29(32)33)3-5-15(17)22(21)27-23/h1-10,25H,(H,26,27).
What are the key properties of 2-(5-bromo-1H-indol-3-yl)-6,9-dinitro-1H-phenanthro[9,10-d]imidazole?
2-(5-bromo-1H-indol-3-yl)-6,9-dinitro-1H-phenanthro[9,10-d]imidazole has a molecular weight of 502.28 g/mol, XLogP of 6.60, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-1H-indol-3-yl)-6,9-dinitro-1H-phenanthro[9,10-d]imidazole is sourced from PubChem (CID 58882308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).