2-[[2-(5-bromo-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethyl-dimethyl-(1-methylpiperidin-1-ium-4-yl)azanium

C26H32BrN5O2+2 — CID 163896906

IUPAC2-[[2-(5-bromo-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethyl-dimethyl-(1-methylpiperidin-1-ium-4-yl)azanium
SMILESC[NH+]1CCC([N+](C)(C)CCON=C2C(c3c(O)[nH]c4ccc(Br)cc34)=Nc3ccccc32)CC1
InChIInChI=1S/C26H30BrN5O2/c1-31-12-10-18(11-13-31)32(2,3)14-15-34-30-24-19-6-4-5-7-21(19)28-25(24)23-20-16-17(27)8-9-22(20)29-26(23)33/h4-9,16,18H,10-15H2,1-3H3,(H-,28,29,30,33)/p+2
InChIKeyUCQKAHKDUOTWQR-UHFFFAOYSA-P
MW526.48 g/mol
LogP3.24
Rot. Bonds6

About 2-[[2-(5-bromo-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethyl-dimethyl-(1-methylpiperidin-1-ium-4-yl)azanium

2-[[2-(5-bromo-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethyl-dimethyl-(1-methylpiperidin-1-ium-4-yl)azanium (PubChem CID 163896906) has the molecular formula C26H32BrN5O2+2 and a molecular weight of 526.48 g/mol. Its IUPAC name is 2-[[2-(5-bromo-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethyl-dimethyl-(1-methylpiperidin-1-ium-4-yl)azanium.

Molecular Properties

Compound Name2-[[2-(5-bromo-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethyl-dimethyl-(1-methylpiperidin-1-ium-4-yl)azanium
PubChem CID163896906
Molecular FormulaC26H32BrN5O2+2
Molecular Weight526.48 g/mol
Exact Mass525.17
IUPAC Name2-[[2-(5-bromo-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethyl-dimethyl-(1-methylpiperidin-1-ium-4-yl)azanium
SMILESC[NH+]1CCC([N+](C)(C)CCON=C2C(c3c(O)[nH]c4ccc(Br)cc34)=Nc3ccccc32)CC1
InChIInChI=1S/C26H30BrN5O2/c1-31-12-10-18(11-13-31)32(2,3)14-15-34-30-24-19-6-4-5-7-21(19)28-25(24)23-20-16-17(27)8-9-22(20)29-26(23)33/h4-9,16,18H,10-15H2,1-3H3,(H-,28,29,30,33)/p+2
InChIKeyUCQKAHKDUOTWQR-UHFFFAOYSA-P
XLogP3.24
TPSA74.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.48
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

5-bromo-3-[(3E)-3-[2-[2-hydroxypropyl(methyl)amino]ethoxyimino]indol-2-yl]-1H-indol-2-ol
CID 172952138
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-[methyl(3-methylbutyl)amino]ethoxyimino]indol-2-yl]-1H-indol-2-ol
CID 136980960
5-bromo-3-[3-[2-[1-(2-propoxyethyl)piperidin-4-yl]ethoxyimino]indol-2-yl]-1H-indol-2-ol
CID 167595551
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
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
6-bromo-3-[(3E)-3-[2-(4-methylpiperazin-1-yl)ethoxyimino]indol-2-yl]-1H-indol-2-ol;dihydrochloride
CID 135897899
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
5-fluoro-3-[(3E)-3-[2-(piperidin-4-ylamino)ethoxyimino]indol-2-yl]-1H-indol-2-ol
CID 142752486
methyl 3-[(3E)-3-(2-bromoethoxyimino)indol-2-yl]-2-hydroxy-1H-indole-5-carboxylate
CID 142579235
3-[(E)-[2-(6-bromo-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxypropane-1,2-diol
CID 135897878
3-[(3E)-3-[2-(piperidin-4-ylamino)ethoxyimino]indol-2-yl]-1H-indol-2-ol;hydrochloride
CID 162670039

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(5-bromo-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethyl-dimethyl-(1-methylpiperidin-1-ium-4-yl)azanium?
The IUPAC name of 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) is 2-[[2-(5-bromo-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethyl-dimethyl-(1-methylpiperidin-1-ium-4-yl)azanium.
What is the SMILES notation for 2-[[2-(5-bromo-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethyl-dimethyl-(1-methylpiperidin-1-ium-4-yl)azanium?
The canonical SMILES for 2-[[2-(5-bromo-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethyl-dimethyl-(1-methylpiperidin-1-ium-4-yl)azanium is C[NH+]1CCC([N+](C)(C)CCON=C2C(c3c(O)[nH]c4ccc(Br)cc34)=Nc3ccccc32)CC1.
What is the InChIKey of 2-[[2-(5-bromo-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethyl-dimethyl-(1-methylpiperidin-1-ium-4-yl)azanium?
The InChIKey is UCQKAHKDUOTWQR-UHFFFAOYSA-P. The full InChI is InChI=1S/C26H30BrN5O2/c1-31-12-10-18(11-13-31)32(2,3)14-15-34-30-24-19-6-4-5-7-21(19)28-25(24)23-20-16-17(27)8-9-22(20)29-26(23)33/h4-9,16,18H,10-15H2,1-3H3,(H-,28,29,30,33)/p+2.
What are the key properties of 2-[[2-(5-bromo-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethyl-dimethyl-(1-methylpiperidin-1-ium-4-yl)azanium?
2-[[2-(5-bromo-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethyl-dimethyl-(1-methylpiperidin-1-ium-4-yl)azanium has a molecular weight of 526.48 g/mol, XLogP of 3.24, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(5-bromo-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethyl-dimethyl-(1-methylpiperidin-1-ium-4-yl)azanium is sourced from PubChem (CID 163896906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).