5-bromo-3-[3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol

C22H22BrN5O2 — CID 137137667

IUPAC5-bromo-3-[3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol
SMILESOc1[nH]c2ccc(Br)cc2c1C1=Nc2ccccc2C1=NOCCN1CCNCC1
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
InChIKeyDPDVEOGWPLEOAN-UHFFFAOYSA-N
MW468.36 g/mol
LogP3.40
Rot. Bonds5

About 5-bromo-3-[3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol

5-bromo-3-[3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol (PubChem CID 137137667) has the molecular formula C22H22BrN5O2 and a molecular weight of 468.36 g/mol. Its IUPAC name is 5-bromo-3-[3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol.

Molecular Properties

Compound Name5-bromo-3-[3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol
PubChem CID137137667
Molecular FormulaC22H22BrN5O2
Molecular Weight468.36 g/mol
Exact Mass467.10
IUPAC Name5-bromo-3-[3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol
SMILESOc1[nH]c2ccc(Br)cc2c1C1=Nc2ccccc2C1=NOCCN1CCNCC1
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
InChIKeyDPDVEOGWPLEOAN-UHFFFAOYSA-N
XLogP3.40
TPSA85.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.36
LogP ≤ 53.40
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

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-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol?
The IUPAC name of 5-bromo-3-[3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol (CID 137137667) is 5-bromo-3-[3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol.
What is the SMILES notation for 5-bromo-3-[3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol?
The canonical SMILES for 5-bromo-3-[3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol is Oc1[nH]c2ccc(Br)cc2c1C1=Nc2ccccc2C1=NOCCN1CCNCC1.
What is the InChIKey of 5-bromo-3-[3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol?
The InChIKey is DPDVEOGWPLEOAN-UHFFFAOYSA-N. 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.
What are the key properties of 5-bromo-3-[3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol?
5-bromo-3-[3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol has a molecular weight of 468.36 g/mol, XLogP of 3.40, 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-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol is sourced from PubChem (CID 137137667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).