5-bromo-3-[3-[2-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxyimino]indol-2-yl]-1H-indol-2-ol

C23H22BrN5O2 — CID 169132952

IUPAC5-bromo-3-[3-[2-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxyimino]indol-2-yl]-1H-indol-2-ol
SMILESOc1[nH]c2ccc(Br)cc2c1C1=Nc2ccccc2C1=NOCCN1C[C@H]2C[C@@H]1CN2
InChIInChI=1S/C23H22BrN5O2/c24-13-5-6-19-17(9-13)20(23(30)27-19)22-21(16-3-1-2-4-18(16)26-22)28-31-8-7-29-12-14-10-15(29)11-25-14/h1-6,9,14-15,25,27,30H,7-8,10-12H2/t14-,15-/m1/s1
InChIKeyVXXNBCPJCJPZJJ-HUUCEWRRSA-N
MW480.37 g/mol
LogP3.54
Rot. Bonds5

About 5-bromo-3-[3-[2-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxyimino]indol-2-yl]-1H-indol-2-ol

5-bromo-3-[3-[2-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxyimino]indol-2-yl]-1H-indol-2-ol (PubChem CID 169132952) has the molecular formula C23H22BrN5O2 and a molecular weight of 480.37 g/mol. Its IUPAC name is 5-bromo-3-[3-[2-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxyimino]indol-2-yl]-1H-indol-2-ol.

Molecular Properties

Compound Name5-bromo-3-[3-[2-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxyimino]indol-2-yl]-1H-indol-2-ol
PubChem CID169132952
Molecular FormulaC23H22BrN5O2
Molecular Weight480.37 g/mol
Exact Mass479.10
IUPAC Name5-bromo-3-[3-[2-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxyimino]indol-2-yl]-1H-indol-2-ol
SMILESOc1[nH]c2ccc(Br)cc2c1C1=Nc2ccccc2C1=NOCCN1C[C@H]2C[C@@H]1CN2
InChIInChI=1S/C23H22BrN5O2/c24-13-5-6-19-17(9-13)20(23(30)27-19)22-21(16-3-1-2-4-18(16)26-22)28-31-8-7-29-12-14-10-15(29)11-25-14/h1-6,9,14-15,25,27,30H,7-8,10-12H2/t14-,15-/m1/s1
InChIKeyVXXNBCPJCJPZJJ-HUUCEWRRSA-N
XLogP3.54
TPSA85.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.37
LogP ≤ 53.54
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

1-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[(E)-[2-(5-fluoro-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethanone
CID 170658214
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
5-bromo-3-[(3E)-3-[2-[methyl(3-methylbutyl)amino]ethoxyimino]indol-2-yl]-1H-indol-2-ol
CID 136980960
5-bromo-3-[3-(2-piperazine-1,4-diium-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol
CID 147783468
5-bromo-3-[(3E)-3-[2-[2-hydroxypropyl(methyl)amino]ethoxyimino]indol-2-yl]-1H-indol-2-ol
CID 172952138
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-[1-(2-propoxyethyl)piperidin-4-yl]ethoxyimino]indol-2-yl]-1H-indol-2-ol
CID 167595551
6-bromo-3-[(3E)-3-[2-(4-methylpiperazin-1-yl)ethoxyimino]indol-2-yl]-1H-indol-2-ol;dihydrochloride
CID 135897899
5-iodo-3-[(3E)-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol
CID 142752450
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
(1S,4S)-1-tert-butyl-5-[2-[(E)-[2-(5-fluoro-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
CID 170551236
3-[(3E)-5-bromo-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol
CID 135779823

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[3-[2-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxyimino]indol-2-yl]-1H-indol-2-ol?
The IUPAC name of 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) is 5-bromo-3-[3-[2-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxyimino]indol-2-yl]-1H-indol-2-ol.
What is the SMILES notation for 5-bromo-3-[3-[2-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxyimino]indol-2-yl]-1H-indol-2-ol?
The canonical SMILES for 5-bromo-3-[3-[2-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxyimino]indol-2-yl]-1H-indol-2-ol is Oc1[nH]c2ccc(Br)cc2c1C1=Nc2ccccc2C1=NOCCN1C[C@H]2C[C@@H]1CN2.
What is the InChIKey of 5-bromo-3-[3-[2-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxyimino]indol-2-yl]-1H-indol-2-ol?
The InChIKey is VXXNBCPJCJPZJJ-HUUCEWRRSA-N. The full InChI is InChI=1S/C23H22BrN5O2/c24-13-5-6-19-17(9-13)20(23(30)27-19)22-21(16-3-1-2-4-18(16)26-22)28-31-8-7-29-12-14-10-15(29)11-25-14/h1-6,9,14-15,25,27,30H,7-8,10-12H2/t14-,15-/m1/s1.
What are the key properties of 5-bromo-3-[3-[2-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxyimino]indol-2-yl]-1H-indol-2-ol?
5-bromo-3-[3-[2-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxyimino]indol-2-yl]-1H-indol-2-ol has a molecular weight of 480.37 g/mol, XLogP of 3.54, 5 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-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxyimino]indol-2-yl]-1H-indol-2-ol is sourced from PubChem (CID 169132952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).