3-[2-[(E)-[2-(6-bromo-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethyl-methylamino]propane-1,2-diol;hydrochloride

C22H24BrClN4O4 — CID 135897900

About 3-[2-[(E)-[2-(6-bromo-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethyl-methylamino]propane-1,2-diol;hydrochloride

3-[2-[(E)-[2-(6-bromo-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethyl-methylamino]propane-1,2-diol;hydrochloride (PubChem CID 135897900) has the molecular formula C22H24BrClN4O4 and a molecular weight of 523.82 g/mol. Its IUPAC name is 3-[2-[(E)-[2-(6-bromo-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethyl-methylamino]propane-1,2-diol;hydrochloride.

Molecular Properties

• Compound Name: 3-[2-[(E)-[2-(6-bromo-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethyl-methylamino]propane-1,2-diol;hydrochloride
• PubChem CID: 135897900
• Molecular Formula: C22H24BrClN4O4
• Molecular Weight: 523.82 g/mol
• Exact Mass: 522.07
• IUPAC Name: 3-[2-[(E)-[2-(6-bromo-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethyl-methylamino]propane-1,2-diol;hydrochloride
• SMILES: CN(CCO/N=C1/C(c2c(O)[nH]c3cc(Br)ccc23)=Nc2ccccc21)CC(O)CO.Cl
• InChI: InChI=1S/C22H23BrN4O4.ClH/c1-27(11-14(29)12-28)8-9-31-26-20-16-4-2-3-5-17(16)24-21(20)19-15-7-6-13(23)10-18(15)25-22(19)30;/h2-7,10,14,25,28-30H,8-9,11-12H2,1H3;1H/b26-20+
• InChIKey: BQQJMFRPTQCPPT-ZFUDNRMFSA-N
• XLogP: 3.20
• TPSA: 113.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.82
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_imine_A(9)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(E)-[2-(6-bromo-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethyl-methylamino]propane-1,2-diol;hydrochloride?

The IUPAC name of 3-[2-[(E)-[2-(6-bromo-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethyl-methylamino]propane-1,2-diol;hydrochloride (CID 135897900) is 3-[2-[(E)-[2-(6-bromo-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethyl-methylamino]propane-1,2-diol;hydrochloride.

What is the SMILES notation for 3-[2-[(E)-[2-(6-bromo-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethyl-methylamino]propane-1,2-diol;hydrochloride?

The canonical SMILES for 3-[2-[(E)-[2-(6-bromo-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethyl-methylamino]propane-1,2-diol;hydrochloride is CN(CCO/N=C1/C(c2c(O)[nH]c3cc(Br)ccc23)=Nc2ccccc21)CC(O)CO.Cl.

What is the InChIKey of 3-[2-[(E)-[2-(6-bromo-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethyl-methylamino]propane-1,2-diol;hydrochloride?

The InChIKey is BQQJMFRPTQCPPT-ZFUDNRMFSA-N. The full InChI is InChI=1S/C22H23BrN4O4.ClH/c1-27(11-14(29)12-28)8-9-31-26-20-16-4-2-3-5-17(16)24-21(20)19-15-7-6-13(23)10-18(15)25-22(19)30;/h2-7,10,14,25,28-30H,8-9,11-12H2,1H3;1H/b26-20+;.

What are the key properties of 3-[2-[(E)-[2-(6-bromo-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethyl-methylamino]propane-1,2-diol;hydrochloride?

3-[2-[(E)-[2-(6-bromo-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethyl-methylamino]propane-1,2-diol;hydrochloride has a molecular weight of 523.82 g/mol, XLogP of 3.20, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(E)-[2-(6-bromo-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethyl-methylamino]propane-1,2-diol;hydrochloride is sourced from PubChem (CID 135897900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).