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

C23H14BrN3O2 — CID 134312349

IUPAC2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole-5,10-diol
SMILESOc1ccc2c3ccc(O)cc3c3[nH]c(-c4c[nH]c5ccc(Br)cc45)nc3c2c1
InChIInChI=1S/C23H14BrN3O2/c24-11-1-6-20-16(7-11)19(10-25-20)23-26-21-17-8-12(28)2-4-14(17)15-5-3-13(29)9-18(15)22(21)27-23/h1-10,25,28-29H,(H,26,27)
InChIKeyZPFFQQHQQPNOTB-UHFFFAOYSA-N
MW444.29 g/mol
LogP6.19
Rot. Bonds1

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

2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole-5,10-diol (PubChem CID 134312349) has the molecular formula C23H14BrN3O2 and a molecular weight of 444.29 g/mol. Its IUPAC name is 2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole-5,10-diol.

Molecular Properties

Compound Name2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole-5,10-diol
PubChem CID134312349
Molecular FormulaC23H14BrN3O2
Molecular Weight444.29 g/mol
Exact Mass443.03
IUPAC Name2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole-5,10-diol
SMILESOc1ccc2c3ccc(O)cc3c3[nH]c(-c4c[nH]c5ccc(Br)cc45)nc3c2c1
InChIInChI=1S/C23H14BrN3O2/c24-11-1-6-20-16(7-11)19(10-25-20)23-26-21-17-8-12(28)2-4-14(17)15-5-3-13(29)9-18(15)22(21)27-23/h1-10,25,28-29H,(H,26,27)
InChIKeyZPFFQQHQQPNOTB-UHFFFAOYSA-N
XLogP6.19
TPSA84.93 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.29
LogP ≤ 56.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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-5,10-diol?
The IUPAC name of 2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole-5,10-diol (CID 134312349) is 2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole-5,10-diol.
What is the SMILES notation for 2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole-5,10-diol?
The canonical SMILES for 2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole-5,10-diol is Oc1ccc2c3ccc(O)cc3c3[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-5,10-diol?
The InChIKey is ZPFFQQHQQPNOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14BrN3O2/c24-11-1-6-20-16(7-11)19(10-25-20)23-26-21-17-8-12(28)2-4-14(17)15-5-3-13(29)9-18(15)22(21)27-23/h1-10,25,28-29H,(H,26,27).
What are the key properties of 2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole-5,10-diol?
2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole-5,10-diol has a molecular weight of 444.29 g/mol, XLogP of 6.19, 1 rotatable bonds, 4 hydrogen bond donors, and 3 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-5,10-diol is sourced from PubChem (CID 134312349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).