5-bromo-3-[3-[2-[2-hydroxyethyl(methyl)amino]ethoxyimino]indol-2-yl]-1H-indol-2-ol

C21H21BrN4O3 — CID 137091645

IUPAC5-bromo-3-[3-[2-[2-hydroxyethyl(methyl)amino]ethoxyimino]indol-2-yl]-1H-indol-2-ol
SMILESCN(CCO)CCON=C1C(c2c(O)[nH]c3ccc(Br)cc23)=Nc2ccccc21
InChIInChI=1S/C21H21BrN4O3/c1-26(8-10-27)9-11-29-25-19-14-4-2-3-5-16(14)23-20(19)18-15-12-13(22)6-7-17(15)24-21(18)28/h2-7,12,24,27-28H,8-11H2,1H3
InChIKeyIONLLLMEIDVEPJ-UHFFFAOYSA-N
MW457.33 g/mol
LogP3.42
Rot. Bonds7

About 5-bromo-3-[3-[2-[2-hydroxyethyl(methyl)amino]ethoxyimino]indol-2-yl]-1H-indol-2-ol

5-bromo-3-[3-[2-[2-hydroxyethyl(methyl)amino]ethoxyimino]indol-2-yl]-1H-indol-2-ol (PubChem CID 137091645) has the molecular formula C21H21BrN4O3 and a molecular weight of 457.33 g/mol. Its IUPAC name is 5-bromo-3-[3-[2-[2-hydroxyethyl(methyl)amino]ethoxyimino]indol-2-yl]-1H-indol-2-ol.

Molecular Properties

Compound Name5-bromo-3-[3-[2-[2-hydroxyethyl(methyl)amino]ethoxyimino]indol-2-yl]-1H-indol-2-ol
PubChem CID137091645
Molecular FormulaC21H21BrN4O3
Molecular Weight457.33 g/mol
Exact Mass456.08
IUPAC Name5-bromo-3-[3-[2-[2-hydroxyethyl(methyl)amino]ethoxyimino]indol-2-yl]-1H-indol-2-ol
SMILESCN(CCO)CCON=C1C(c2c(O)[nH]c3ccc(Br)cc23)=Nc2ccccc21
InChIInChI=1S/C21H21BrN4O3/c1-26(8-10-27)9-11-29-25-19-14-4-2-3-5-16(14)23-20(19)18-15-12-13(22)6-7-17(15)24-21(18)28/h2-7,12,24,27-28H,8-11H2,1H3
InChIKeyIONLLLMEIDVEPJ-UHFFFAOYSA-N
XLogP3.42
TPSA93.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.33
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'}

Analyze 5-bromo-3-[3-[2-[2-hydroxyethyl(methyl)amino]ethoxyimino]indol-2-yl]-1H-indol-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[3-[2-[2-hydroxyethyl(methyl)amino]ethoxyimino]indol-2-yl]-1H-indol-2-ol?
The IUPAC name of 5-bromo-3-[3-[2-[2-hydroxyethyl(methyl)amino]ethoxyimino]indol-2-yl]-1H-indol-2-ol (CID 137091645) is 5-bromo-3-[3-[2-[2-hydroxyethyl(methyl)amino]ethoxyimino]indol-2-yl]-1H-indol-2-ol.
What is the SMILES notation for 5-bromo-3-[3-[2-[2-hydroxyethyl(methyl)amino]ethoxyimino]indol-2-yl]-1H-indol-2-ol?
The canonical SMILES for 5-bromo-3-[3-[2-[2-hydroxyethyl(methyl)amino]ethoxyimino]indol-2-yl]-1H-indol-2-ol is CN(CCO)CCON=C1C(c2c(O)[nH]c3ccc(Br)cc23)=Nc2ccccc21.
What is the InChIKey of 5-bromo-3-[3-[2-[2-hydroxyethyl(methyl)amino]ethoxyimino]indol-2-yl]-1H-indol-2-ol?
The InChIKey is IONLLLMEIDVEPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN4O3/c1-26(8-10-27)9-11-29-25-19-14-4-2-3-5-16(14)23-20(19)18-15-12-13(22)6-7-17(15)24-21(18)28/h2-7,12,24,27-28H,8-11H2,1H3.
What are the key properties of 5-bromo-3-[3-[2-[2-hydroxyethyl(methyl)amino]ethoxyimino]indol-2-yl]-1H-indol-2-ol?
5-bromo-3-[3-[2-[2-hydroxyethyl(methyl)amino]ethoxyimino]indol-2-yl]-1H-indol-2-ol has a molecular weight of 457.33 g/mol, XLogP of 3.42, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[3-[2-[2-hydroxyethyl(methyl)amino]ethoxyimino]indol-2-yl]-1H-indol-2-ol is sourced from PubChem (CID 137091645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).