5-bromo-3-[3-(2-piperazine-1,4-diium-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol

C22H24BrN5O2+2 — CID 147783468

IUPAC5-bromo-3-[3-(2-piperazine-1,4-diium-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol
SMILESOc1[nH]c2ccc(Br)cc2c1C1=Nc2ccccc2C1=NOCC[NH+]1CC[NH2+]CC1
InChIInChI=1S/C22H22BrN5O2/c23-14-5-6-18-16(13-14)19(22(29)26-18)21-20(15-3-1-2-4-17(15)25-21)27-30-12-11-28-9-7-24-8-10-28/h1-6,13,24,26,29H,7-12H2/p+2
InChIKeyDPDVEOGWPLEOAN-UHFFFAOYSA-P
MW470.37 g/mol
LogP0.95
Rot. Bonds5

About 5-bromo-3-[3-(2-piperazine-1,4-diium-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol

5-bromo-3-[3-(2-piperazine-1,4-diium-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol (PubChem CID 147783468) has the molecular formula C22H24BrN5O2+2 and a molecular weight of 470.37 g/mol. Its IUPAC name is 5-bromo-3-[3-(2-piperazine-1,4-diium-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol.

Molecular Properties

Compound Name5-bromo-3-[3-(2-piperazine-1,4-diium-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol
PubChem CID147783468
Molecular FormulaC22H24BrN5O2+2
Molecular Weight470.37 g/mol
Exact Mass469.11
IUPAC Name5-bromo-3-[3-(2-piperazine-1,4-diium-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol
SMILESOc1[nH]c2ccc(Br)cc2c1C1=Nc2ccccc2C1=NOCC[NH+]1CC[NH2+]CC1
InChIInChI=1S/C22H22BrN5O2/c23-14-5-6-18-16(13-14)19(22(29)26-18)21-20(15-3-1-2-4-17(15)25-21)27-30-12-11-28-9-7-24-8-10-28/h1-6,13,24,26,29H,7-12H2/p+2
InChIKeyDPDVEOGWPLEOAN-UHFFFAOYSA-P
XLogP0.95
TPSA91.02 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.37
LogP ≤ 50.95
H-Bond Donors ≤ 54
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'}

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Related Compounds

Indirubin deriv. 9a
CID 135434956
5-fluoro-3-[(3E)-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol
CID 135779796
Indirubin 2
CID 135580426
3-[2-[(E)-[2-(6-bromo-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethyl-methylamino]propane-1,2-diol
CID 135897887
6-bromo-3-[(3E)-3-[2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]ethoxyimino]indol-2-yl]-1H-indol-2-ol
CID 135897888
6-bromo-3-[(3E)-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol;dihydrochloride
CID 135897897
3-[2-[(E)-[2-(6-bromo-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethyl-methylamino]propane-1,2-diol;hydrochloride
CID 135897900
3-[(3E)-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol;hydrochloride
CID 162664320
Flt3-IN-15
CID 162670691
2-[(E)-[2-(2-hydroxy-5-iodo-1H-indol-3-yl)indol-3-ylidene]amino]oxy-1-piperazin-1-ylethanone;hydrochloride
CID 168270895
2-[(E)-[2-(2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxy-N-(1-methylazetidin-3-yl)acetamide;hydrochloride
CID 168279229
2-[(E)-[2-(2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxy-1-piperazin-1-ylethanone;hydrochloride
CID 168287653

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[3-(2-piperazine-1,4-diium-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol?
The IUPAC name of 5-bromo-3-[3-(2-piperazine-1,4-diium-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol (CID 147783468) is 5-bromo-3-[3-(2-piperazine-1,4-diium-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol.
What is the SMILES notation for 5-bromo-3-[3-(2-piperazine-1,4-diium-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol?
The canonical SMILES for 5-bromo-3-[3-(2-piperazine-1,4-diium-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol is Oc1[nH]c2ccc(Br)cc2c1C1=Nc2ccccc2C1=NOCC[NH+]1CC[NH2+]CC1.
What is the InChIKey of 5-bromo-3-[3-(2-piperazine-1,4-diium-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol?
The InChIKey is DPDVEOGWPLEOAN-UHFFFAOYSA-P. The full InChI is InChI=1S/C22H22BrN5O2/c23-14-5-6-18-16(13-14)19(22(29)26-18)21-20(15-3-1-2-4-17(15)25-21)27-30-12-11-28-9-7-24-8-10-28/h1-6,13,24,26,29H,7-12H2/p+2.
What are the key properties of 5-bromo-3-[3-(2-piperazine-1,4-diium-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol?
5-bromo-3-[3-(2-piperazine-1,4-diium-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol has a molecular weight of 470.37 g/mol, XLogP of 0.95, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[3-(2-piperazine-1,4-diium-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol is sourced from PubChem (CID 147783468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).