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

C24H14BrN3O2 — CID 58882263

IUPAC2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c3ccccc3c3[nH]c(-c4c[nH]c5ccc(Br)cc45)nc3c2c1
InChIInChI=1S/C24H14BrN3O2/c25-13-6-8-20-17(10-13)19(11-26-20)23-27-21-16-4-2-1-3-14(16)15-7-5-12(24(29)30)9-18(15)22(21)28-23/h1-11,26H,(H,27,28)(H,29,30)
InChIKeyBXVCYPUULXJHLA-UHFFFAOYSA-N
MW456.30 g/mol
LogP6.48
Rot. Bonds2

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

2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole-5-carboxylic acid (PubChem CID 58882263) has the molecular formula C24H14BrN3O2 and a molecular weight of 456.30 g/mol. Its IUPAC name is 2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole-5-carboxylic acid
PubChem CID58882263
Molecular FormulaC24H14BrN3O2
Molecular Weight456.30 g/mol
Exact Mass455.03
IUPAC Name2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c3ccccc3c3[nH]c(-c4c[nH]c5ccc(Br)cc45)nc3c2c1
InChIInChI=1S/C24H14BrN3O2/c25-13-6-8-20-17(10-13)19(11-26-20)23-27-21-16-4-2-1-3-14(16)15-7-5-12(24(29)30)9-18(15)22(21)28-23/h1-11,26H,(H,27,28)(H,29,30)
InChIKeyBXVCYPUULXJHLA-UHFFFAOYSA-N
XLogP6.48
TPSA81.77 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.30
LogP ≤ 56.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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)-1H-phenanthro[9,10-d]imidazole-5-carboxylic acid?
The IUPAC name of 2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole-5-carboxylic acid (CID 58882263) is 2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole-5-carboxylic acid.
What is the SMILES notation for 2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole-5-carboxylic acid?
The canonical SMILES for 2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole-5-carboxylic acid is O=C(O)c1ccc2c3ccccc3c3[nH]c(-c4c[nH]c5ccc(Br)cc45)nc3c2c1.
What is the InChIKey of 2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole-5-carboxylic acid?
The InChIKey is BXVCYPUULXJHLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14BrN3O2/c25-13-6-8-20-17(10-13)19(11-26-20)23-27-21-16-4-2-1-3-14(16)15-7-5-12(24(29)30)9-18(15)22(21)28-23/h1-11,26H,(H,27,28)(H,29,30).
What are the key properties of 2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole-5-carboxylic acid?
2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole-5-carboxylic acid has a molecular weight of 456.30 g/mol, XLogP of 6.48, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole-5-carboxylic acid is sourced from PubChem (CID 58882263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).