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

C22H23BrN4O4 — CID 135897887

IUPAC3-[2-[(E)-[2-(6-bromo-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethyl-methylamino]propane-1,2-diol
SMILESCN(CCO/N=C1/C(c2c(O)[nH]c3cc(Br)ccc23)=Nc2ccccc21)CC(O)CO
InChIInChI=1S/C22H23BrN4O4/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/b26-20+
InChIKeyAEZKJSZHHMYPHG-LHLOQNFPSA-N
MW487.35 g/mol
LogP2.78
Rot. Bonds8

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

3-[2-[(E)-[2-(6-bromo-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethyl-methylamino]propane-1,2-diol (PubChem CID 135897887) has the molecular formula C22H23BrN4O4 and a molecular weight of 487.35 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.

Molecular Properties

Compound Name3-[2-[(E)-[2-(6-bromo-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethyl-methylamino]propane-1,2-diol
PubChem CID135897887
Molecular FormulaC22H23BrN4O4
Molecular Weight487.35 g/mol
Exact Mass486.09
IUPAC Name3-[2-[(E)-[2-(6-bromo-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethyl-methylamino]propane-1,2-diol
SMILESCN(CCO/N=C1/C(c2c(O)[nH]c3cc(Br)ccc23)=Nc2ccccc21)CC(O)CO
InChIInChI=1S/C22H23BrN4O4/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/b26-20+
InChIKeyAEZKJSZHHMYPHG-LHLOQNFPSA-N
XLogP2.78
TPSA113.67 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.35
LogP ≤ 52.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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'}

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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?
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 (CID 135897887) is 3-[2-[(E)-[2-(6-bromo-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethyl-methylamino]propane-1,2-diol.
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?
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 is CN(CCO/N=C1/C(c2c(O)[nH]c3cc(Br)ccc23)=Nc2ccccc21)CC(O)CO.
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?
The InChIKey is AEZKJSZHHMYPHG-LHLOQNFPSA-N. The full InChI is InChI=1S/C22H23BrN4O4/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/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?
3-[2-[(E)-[2-(6-bromo-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethyl-methylamino]propane-1,2-diol has a molecular weight of 487.35 g/mol, XLogP of 2.78, 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 is sourced from PubChem (CID 135897887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).