3-[(3E)-3-[2-[bis(2-hydroxyethyl)amino]ethoxyimino]indol-2-yl]-6-bromo-1H-indol-2-ol

C22H23BrN4O4 — CID 135897886

IUPAC3-[(3E)-3-[2-[bis(2-hydroxyethyl)amino]ethoxyimino]indol-2-yl]-6-bromo-1H-indol-2-ol
SMILESOCCN(CCO)CCO/N=C1/C(c2c(O)[nH]c3cc(Br)ccc23)=Nc2ccccc21
InChIInChI=1S/C22H23BrN4O4/c23-14-5-6-15-18(13-14)25-22(30)19(15)21-20(16-3-1-2-4-17(16)24-21)26-31-12-9-27(7-10-28)8-11-29/h1-6,13,25,28-30H,7-12H2/b26-20+
InChIKeyHDJZOLHBNGTTDO-LHLOQNFPSA-N
MW487.35 g/mol
LogP2.78
Rot. Bonds9

About 3-[(3E)-3-[2-[bis(2-hydroxyethyl)amino]ethoxyimino]indol-2-yl]-6-bromo-1H-indol-2-ol

3-[(3E)-3-[2-[bis(2-hydroxyethyl)amino]ethoxyimino]indol-2-yl]-6-bromo-1H-indol-2-ol (PubChem CID 135897886) has the molecular formula C22H23BrN4O4 and a molecular weight of 487.35 g/mol. Its IUPAC name is 3-[(3E)-3-[2-[bis(2-hydroxyethyl)amino]ethoxyimino]indol-2-yl]-6-bromo-1H-indol-2-ol.

Molecular Properties

Compound Name3-[(3E)-3-[2-[bis(2-hydroxyethyl)amino]ethoxyimino]indol-2-yl]-6-bromo-1H-indol-2-ol
PubChem CID135897886
Molecular FormulaC22H23BrN4O4
Molecular Weight487.35 g/mol
Exact Mass486.09
IUPAC Name3-[(3E)-3-[2-[bis(2-hydroxyethyl)amino]ethoxyimino]indol-2-yl]-6-bromo-1H-indol-2-ol
SMILESOCCN(CCO)CCO/N=C1/C(c2c(O)[nH]c3cc(Br)ccc23)=Nc2ccccc21
InChIInChI=1S/C22H23BrN4O4/c23-14-5-6-15-18(13-14)25-22(30)19(15)21-20(16-3-1-2-4-17(16)24-21)26-31-12-9-27(7-10-28)8-11-29/h1-6,13,25,28-30H,7-12H2/b26-20+
InChIKeyHDJZOLHBNGTTDO-LHLOQNFPSA-N
XLogP2.78
TPSA113.67 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
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-[(3E)-3-[2-[bis(2-hydroxyethyl)amino]ethoxyimino]indol-2-yl]-6-bromo-1H-indol-2-ol?
The IUPAC name of 3-[(3E)-3-[2-[bis(2-hydroxyethyl)amino]ethoxyimino]indol-2-yl]-6-bromo-1H-indol-2-ol (CID 135897886) is 3-[(3E)-3-[2-[bis(2-hydroxyethyl)amino]ethoxyimino]indol-2-yl]-6-bromo-1H-indol-2-ol.
What is the SMILES notation for 3-[(3E)-3-[2-[bis(2-hydroxyethyl)amino]ethoxyimino]indol-2-yl]-6-bromo-1H-indol-2-ol?
The canonical SMILES for 3-[(3E)-3-[2-[bis(2-hydroxyethyl)amino]ethoxyimino]indol-2-yl]-6-bromo-1H-indol-2-ol is OCCN(CCO)CCO/N=C1/C(c2c(O)[nH]c3cc(Br)ccc23)=Nc2ccccc21.
What is the InChIKey of 3-[(3E)-3-[2-[bis(2-hydroxyethyl)amino]ethoxyimino]indol-2-yl]-6-bromo-1H-indol-2-ol?
The InChIKey is HDJZOLHBNGTTDO-LHLOQNFPSA-N. The full InChI is InChI=1S/C22H23BrN4O4/c23-14-5-6-15-18(13-14)25-22(30)19(15)21-20(16-3-1-2-4-17(16)24-21)26-31-12-9-27(7-10-28)8-11-29/h1-6,13,25,28-30H,7-12H2/b26-20+.
What are the key properties of 3-[(3E)-3-[2-[bis(2-hydroxyethyl)amino]ethoxyimino]indol-2-yl]-6-bromo-1H-indol-2-ol?
3-[(3E)-3-[2-[bis(2-hydroxyethyl)amino]ethoxyimino]indol-2-yl]-6-bromo-1H-indol-2-ol has a molecular weight of 487.35 g/mol, XLogP of 2.78, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3E)-3-[2-[bis(2-hydroxyethyl)amino]ethoxyimino]indol-2-yl]-6-bromo-1H-indol-2-ol is sourced from PubChem (CID 135897886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).