5-bromo-3-[(3E)-3-[2-(4-propylpiperazin-1-yl)ethoxyimino]indol-2-yl]-1H-indol-2-ol

C25H28BrN5O2 — CID 136980950

IUPAC5-bromo-3-[(3E)-3-[2-(4-propylpiperazin-1-yl)ethoxyimino]indol-2-yl]-1H-indol-2-ol
SMILESCCCN1CCN(CCO/N=C2/C(c3c(O)[nH]c4ccc(Br)cc34)=Nc3ccccc32)CC1
InChIInChI=1S/C25H28BrN5O2/c1-2-9-30-10-12-31(13-11-30)14-15-33-29-23-18-5-3-4-6-20(18)27-24(23)22-19-16-17(26)7-8-21(19)28-25(22)32/h3-8,16,28,32H,2,9-15H2,1H3/b29-23+
InChIKeyYJUIQAWNDRVHBQ-BYNJWEBRSA-N
MW510.44 g/mol
LogP4.52
Rot. Bonds7

About 5-bromo-3-[(3E)-3-[2-(4-propylpiperazin-1-yl)ethoxyimino]indol-2-yl]-1H-indol-2-ol

5-bromo-3-[(3E)-3-[2-(4-propylpiperazin-1-yl)ethoxyimino]indol-2-yl]-1H-indol-2-ol (PubChem CID 136980950) has the molecular formula C25H28BrN5O2 and a molecular weight of 510.44 g/mol. Its IUPAC name is 5-bromo-3-[(3E)-3-[2-(4-propylpiperazin-1-yl)ethoxyimino]indol-2-yl]-1H-indol-2-ol.

Molecular Properties

Compound Name5-bromo-3-[(3E)-3-[2-(4-propylpiperazin-1-yl)ethoxyimino]indol-2-yl]-1H-indol-2-ol
PubChem CID136980950
Molecular FormulaC25H28BrN5O2
Molecular Weight510.44 g/mol
Exact Mass509.14
IUPAC Name5-bromo-3-[(3E)-3-[2-(4-propylpiperazin-1-yl)ethoxyimino]indol-2-yl]-1H-indol-2-ol
SMILESCCCN1CCN(CCO/N=C2/C(c3c(O)[nH]c4ccc(Br)cc34)=Nc3ccccc32)CC1
InChIInChI=1S/C25H28BrN5O2/c1-2-9-30-10-12-31(13-11-30)14-15-33-29-23-18-5-3-4-6-20(18)27-24(23)22-19-16-17(26)7-8-21(19)28-25(22)32/h3-8,16,28,32H,2,9-15H2,1H3/b29-23+
InChIKeyYJUIQAWNDRVHBQ-BYNJWEBRSA-N
XLogP4.52
TPSA76.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.44
LogP ≤ 54.52
H-Bond Donors ≤ 52
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. 8a
CID 135398521
Indirubin deriv. 9b
CID 135434955
Indirubin deriv. 9a
CID 135434956
Indirubin-3-methoxime
CID 136043836
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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[(3E)-3-[2-(4-propylpiperazin-1-yl)ethoxyimino]indol-2-yl]-1H-indol-2-ol?
The IUPAC name of 5-bromo-3-[(3E)-3-[2-(4-propylpiperazin-1-yl)ethoxyimino]indol-2-yl]-1H-indol-2-ol (CID 136980950) is 5-bromo-3-[(3E)-3-[2-(4-propylpiperazin-1-yl)ethoxyimino]indol-2-yl]-1H-indol-2-ol.
What is the SMILES notation for 5-bromo-3-[(3E)-3-[2-(4-propylpiperazin-1-yl)ethoxyimino]indol-2-yl]-1H-indol-2-ol?
The canonical SMILES for 5-bromo-3-[(3E)-3-[2-(4-propylpiperazin-1-yl)ethoxyimino]indol-2-yl]-1H-indol-2-ol is CCCN1CCN(CCO/N=C2/C(c3c(O)[nH]c4ccc(Br)cc34)=Nc3ccccc32)CC1.
What is the InChIKey of 5-bromo-3-[(3E)-3-[2-(4-propylpiperazin-1-yl)ethoxyimino]indol-2-yl]-1H-indol-2-ol?
The InChIKey is YJUIQAWNDRVHBQ-BYNJWEBRSA-N. The full InChI is InChI=1S/C25H28BrN5O2/c1-2-9-30-10-12-31(13-11-30)14-15-33-29-23-18-5-3-4-6-20(18)27-24(23)22-19-16-17(26)7-8-21(19)28-25(22)32/h3-8,16,28,32H,2,9-15H2,1H3/b29-23+.
What are the key properties of 5-bromo-3-[(3E)-3-[2-(4-propylpiperazin-1-yl)ethoxyimino]indol-2-yl]-1H-indol-2-ol?
5-bromo-3-[(3E)-3-[2-(4-propylpiperazin-1-yl)ethoxyimino]indol-2-yl]-1H-indol-2-ol has a molecular weight of 510.44 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[(3E)-3-[2-(4-propylpiperazin-1-yl)ethoxyimino]indol-2-yl]-1H-indol-2-ol is sourced from PubChem (CID 136980950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).