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

C23H15BrN4 — CID 58882237

IUPAC2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-amine
SMILESNc1ccc2c3ccccc3c3[nH]c(-c4c[nH]c5ccc(Br)cc45)nc3c2c1
InChIInChI=1S/C23H15BrN4/c24-12-5-8-20-17(9-12)19(11-26-20)23-27-21-16-4-2-1-3-14(16)15-7-6-13(25)10-18(15)22(21)28-23/h1-11,26H,25H2,(H,27,28)
InChIKeyLGCNKYKUWSYHKZ-UHFFFAOYSA-N
MW427.31 g/mol
LogP6.36
Rot. Bonds1

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

2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-amine (PubChem CID 58882237) has the molecular formula C23H15BrN4 and a molecular weight of 427.31 g/mol. Its IUPAC name is 2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-amine.

Molecular Properties

Compound Name2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-amine
PubChem CID58882237
Molecular FormulaC23H15BrN4
Molecular Weight427.31 g/mol
Exact Mass426.05
IUPAC Name2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-amine
SMILESNc1ccc2c3ccccc3c3[nH]c(-c4c[nH]c5ccc(Br)cc45)nc3c2c1
InChIInChI=1S/C23H15BrN4/c24-12-5-8-20-17(9-12)19(11-26-20)23-27-21-16-4-2-1-3-14(16)15-7-6-13(25)10-18(15)22(21)28-23/h1-11,26H,25H2,(H,27,28)
InChIKeyLGCNKYKUWSYHKZ-UHFFFAOYSA-N
XLogP6.36
TPSA70.49 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.31
LogP ≤ 56.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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)-1H-phenanthro[9,10-d]imidazol-5-amine?
The IUPAC name of 2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-amine (CID 58882237) is 2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-amine.
What is the SMILES notation for 2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-amine?
The canonical SMILES for 2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-amine is Nc1ccc2c3ccccc3c3[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]imidazol-5-amine?
The InChIKey is LGCNKYKUWSYHKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15BrN4/c24-12-5-8-20-17(9-12)19(11-26-20)23-27-21-16-4-2-1-3-14(16)15-7-6-13(25)10-18(15)22(21)28-23/h1-11,26H,25H2,(H,27,28).
What are the key properties of 2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-amine?
2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-amine has a molecular weight of 427.31 g/mol, XLogP of 6.36, 1 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]imidazol-5-amine is sourced from PubChem (CID 58882237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).