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

C23H24BrN5O2 — CID 135779794

IUPAC3-[(3E)-5-bromo-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-5-methyl-1H-indol-2-ol
SMILESCc1ccc2[nH]c(O)c(C3=Nc4ccc(Br)cc4/C3=N\OCCN3CCNCC3)c2c1
InChIInChI=1S/C23H24BrN5O2/c1-14-2-4-18-16(12-14)20(23(30)27-18)22-21(17-13-15(24)3-5-19(17)26-22)28-31-11-10-29-8-6-25-7-9-29/h2-5,12-13,25,27,30H,6-11H2,1H3/b28-21+
InChIKeyLGWBCYSFUVKVBX-SGWCAAJKSA-N
MW482.38 g/mol
LogP3.70
Rot. Bonds5

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

3-[(3E)-5-bromo-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-5-methyl-1H-indol-2-ol (PubChem CID 135779794) has the molecular formula C23H24BrN5O2 and a molecular weight of 482.38 g/mol. Its IUPAC name is 3-[(3E)-5-bromo-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-5-methyl-1H-indol-2-ol.

Molecular Properties

Compound Name3-[(3E)-5-bromo-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-5-methyl-1H-indol-2-ol
PubChem CID135779794
Molecular FormulaC23H24BrN5O2
Molecular Weight482.38 g/mol
Exact Mass481.11
IUPAC Name3-[(3E)-5-bromo-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-5-methyl-1H-indol-2-ol
SMILESCc1ccc2[nH]c(O)c(C3=Nc4ccc(Br)cc4/C3=N\OCCN3CCNCC3)c2c1
InChIInChI=1S/C23H24BrN5O2/c1-14-2-4-18-16(12-14)20(23(30)27-18)22-21(17-13-15(24)3-5-19(17)26-22)28-31-11-10-29-8-6-25-7-9-29/h2-5,12-13,25,27,30H,6-11H2,1H3/b28-21+
InChIKeyLGWBCYSFUVKVBX-SGWCAAJKSA-N
XLogP3.70
TPSA85.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.38
LogP ≤ 53.70
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
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-1-piperazin-1-ylethanone;hydrochloride
CID 168287653
2-[(E)-[2-(5-fluoro-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxy-1-piperazin-1-ylethanone;hydrochloride
CID 168290407
2-[(E)-[2-(2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxy-1-(4-methylpiperazin-1-yl)ethanone;hydrochloride
CID 168291181

Frequently Asked Questions

What is the IUPAC name of 3-[(3E)-5-bromo-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-5-methyl-1H-indol-2-ol?
The IUPAC name of 3-[(3E)-5-bromo-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-5-methyl-1H-indol-2-ol (CID 135779794) is 3-[(3E)-5-bromo-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-5-methyl-1H-indol-2-ol.
What is the SMILES notation for 3-[(3E)-5-bromo-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-5-methyl-1H-indol-2-ol?
The canonical SMILES for 3-[(3E)-5-bromo-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-5-methyl-1H-indol-2-ol is Cc1ccc2[nH]c(O)c(C3=Nc4ccc(Br)cc4/C3=N\OCCN3CCNCC3)c2c1.
What is the InChIKey of 3-[(3E)-5-bromo-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-5-methyl-1H-indol-2-ol?
The InChIKey is LGWBCYSFUVKVBX-SGWCAAJKSA-N. The full InChI is InChI=1S/C23H24BrN5O2/c1-14-2-4-18-16(12-14)20(23(30)27-18)22-21(17-13-15(24)3-5-19(17)26-22)28-31-11-10-29-8-6-25-7-9-29/h2-5,12-13,25,27,30H,6-11H2,1H3/b28-21+.
What are the key properties of 3-[(3E)-5-bromo-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-5-methyl-1H-indol-2-ol?
3-[(3E)-5-bromo-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-5-methyl-1H-indol-2-ol has a molecular weight of 482.38 g/mol, XLogP of 3.70, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3E)-5-bromo-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-5-methyl-1H-indol-2-ol is sourced from PubChem (CID 135779794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).