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

C22H23BrN4O3 — CID 172952138

IUPAC5-bromo-3-[(3E)-3-[2-[2-hydroxypropyl(methyl)amino]ethoxyimino]indol-2-yl]-1H-indol-2-ol
SMILESCC(O)CN(C)CCO/N=C1/C(c2c(O)[nH]c3ccc(Br)cc23)=Nc2ccccc21
InChIInChI=1S/C22H23BrN4O3/c1-13(28)12-27(2)9-10-30-26-20-15-5-3-4-6-17(15)24-21(20)19-16-11-14(23)7-8-18(16)25-22(19)29/h3-8,11,13,25,28-29H,9-10,12H2,1-2H3/b26-20+
InChIKeyPXUNSKGANYCZCJ-LHLOQNFPSA-N
MW471.36 g/mol
LogP3.80
Rot. Bonds7

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

5-bromo-3-[(3E)-3-[2-[2-hydroxypropyl(methyl)amino]ethoxyimino]indol-2-yl]-1H-indol-2-ol (PubChem CID 172952138) has the molecular formula C22H23BrN4O3 and a molecular weight of 471.36 g/mol. Its IUPAC name is 5-bromo-3-[(3E)-3-[2-[2-hydroxypropyl(methyl)amino]ethoxyimino]indol-2-yl]-1H-indol-2-ol.

Molecular Properties

Compound Name5-bromo-3-[(3E)-3-[2-[2-hydroxypropyl(methyl)amino]ethoxyimino]indol-2-yl]-1H-indol-2-ol
PubChem CID172952138
Molecular FormulaC22H23BrN4O3
Molecular Weight471.36 g/mol
Exact Mass470.10
IUPAC Name5-bromo-3-[(3E)-3-[2-[2-hydroxypropyl(methyl)amino]ethoxyimino]indol-2-yl]-1H-indol-2-ol
SMILESCC(O)CN(C)CCO/N=C1/C(c2c(O)[nH]c3ccc(Br)cc23)=Nc2ccccc21
InChIInChI=1S/C22H23BrN4O3/c1-13(28)12-27(2)9-10-30-26-20-15-5-3-4-6-17(15)24-21(20)19-16-11-14(23)7-8-18(16)25-22(19)29/h3-8,11,13,25,28-29H,9-10,12H2,1-2H3/b26-20+
InChIKeyPXUNSKGANYCZCJ-LHLOQNFPSA-N
XLogP3.80
TPSA93.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.36
LogP ≤ 53.80
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'}

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Related Compounds

5-bromo-3-[(3E)-3-[2-[methyl(3-methylbutyl)amino]ethoxyimino]indol-2-yl]-1H-indol-2-ol
CID 136980960
2-[[2-(5-bromo-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethyl-dimethyl-(1-methylpiperidin-1-ium-4-yl)azanium
CID 163896906
5-bromo-3-[3-(2-piperazine-1,4-diium-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol
CID 147783468
3-[(E)-[2-(6-bromo-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxypropane-1,2-diol
CID 135897878
5-bromo-3-[3-[2-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxyimino]indol-2-yl]-1H-indol-2-ol
CID 169132952
6-bromo-3-[(3E)-3-[2-(4-methylpiperazin-1-yl)ethoxyimino]indol-2-yl]-1H-indol-2-ol;dihydrochloride
CID 135897899
5-bromo-3-[3-[2-[1-(2-propoxyethyl)piperidin-4-yl]ethoxyimino]indol-2-yl]-1H-indol-2-ol
CID 167595551
5-bromo-3-[(3E)-3-(2-cyclohexylethoxyimino)indol-2-yl]-1H-indol-2-ol;5-bromo-3-[(3E)-3-(2-piperidin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol;methane
CID 157186105
methyl 3-[(3E)-3-(2-bromoethoxyimino)indol-2-yl]-2-hydroxy-1H-indole-5-carboxylate
CID 142579235
tert-butyl 6-[[2-[(E)-[2-(5-bromo-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyacetyl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 169132906
2-[(E)-[2-(2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxy-N,N-dimethylacetamide
CID 135436304
5-iodo-3-[(3E)-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol
CID 142752450

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[(3E)-3-[2-[2-hydroxypropyl(methyl)amino]ethoxyimino]indol-2-yl]-1H-indol-2-ol?
The IUPAC name of 5-bromo-3-[(3E)-3-[2-[2-hydroxypropyl(methyl)amino]ethoxyimino]indol-2-yl]-1H-indol-2-ol (CID 172952138) is 5-bromo-3-[(3E)-3-[2-[2-hydroxypropyl(methyl)amino]ethoxyimino]indol-2-yl]-1H-indol-2-ol.
What is the SMILES notation for 5-bromo-3-[(3E)-3-[2-[2-hydroxypropyl(methyl)amino]ethoxyimino]indol-2-yl]-1H-indol-2-ol?
The canonical SMILES for 5-bromo-3-[(3E)-3-[2-[2-hydroxypropyl(methyl)amino]ethoxyimino]indol-2-yl]-1H-indol-2-ol is CC(O)CN(C)CCO/N=C1/C(c2c(O)[nH]c3ccc(Br)cc23)=Nc2ccccc21.
What is the InChIKey of 5-bromo-3-[(3E)-3-[2-[2-hydroxypropyl(methyl)amino]ethoxyimino]indol-2-yl]-1H-indol-2-ol?
The InChIKey is PXUNSKGANYCZCJ-LHLOQNFPSA-N. The full InChI is InChI=1S/C22H23BrN4O3/c1-13(28)12-27(2)9-10-30-26-20-15-5-3-4-6-17(15)24-21(20)19-16-11-14(23)7-8-18(16)25-22(19)29/h3-8,11,13,25,28-29H,9-10,12H2,1-2H3/b26-20+.
What are the key properties of 5-bromo-3-[(3E)-3-[2-[2-hydroxypropyl(methyl)amino]ethoxyimino]indol-2-yl]-1H-indol-2-ol?
5-bromo-3-[(3E)-3-[2-[2-hydroxypropyl(methyl)amino]ethoxyimino]indol-2-yl]-1H-indol-2-ol has a molecular weight of 471.36 g/mol, XLogP of 3.80, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[(3E)-3-[2-[2-hydroxypropyl(methyl)amino]ethoxyimino]indol-2-yl]-1H-indol-2-ol is sourced from PubChem (CID 172952138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).