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

C23H25BrN5O2+ — CID 147606060

IUPAC5-bromo-3-[3-[2-(3-methylpiperazin-4-ium-1-yl)ethoxyimino]indol-2-yl]-1H-indol-2-ol
SMILESCC1CN(CCON=C2C(c3c(O)[nH]c4ccc(Br)cc34)=Nc3ccccc32)CC[NH2+]1
InChIInChI=1S/C23H24BrN5O2/c1-14-13-29(9-8-25-14)10-11-31-28-21-16-4-2-3-5-18(16)26-22(21)20-17-12-15(24)6-7-19(17)27-23(20)30/h2-7,12,14,25,27,30H,8-11,13H2,1H3/p+1
InChIKeyGZUYNUJLAFFNRI-UHFFFAOYSA-O
MW483.39 g/mol
LogP2.76
Rot. Bonds5

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

5-bromo-3-[3-[2-(3-methylpiperazin-4-ium-1-yl)ethoxyimino]indol-2-yl]-1H-indol-2-ol (PubChem CID 147606060) has the molecular formula C23H25BrN5O2+ and a molecular weight of 483.39 g/mol. Its IUPAC name is 5-bromo-3-[3-[2-(3-methylpiperazin-4-ium-1-yl)ethoxyimino]indol-2-yl]-1H-indol-2-ol.

Molecular Properties

Compound Name5-bromo-3-[3-[2-(3-methylpiperazin-4-ium-1-yl)ethoxyimino]indol-2-yl]-1H-indol-2-ol
PubChem CID147606060
Molecular FormulaC23H25BrN5O2+
Molecular Weight483.39 g/mol
Exact Mass482.12
IUPAC Name5-bromo-3-[3-[2-(3-methylpiperazin-4-ium-1-yl)ethoxyimino]indol-2-yl]-1H-indol-2-ol
SMILESCC1CN(CCON=C2C(c3c(O)[nH]c4ccc(Br)cc34)=Nc3ccccc32)CC[NH2+]1
InChIInChI=1S/C23H24BrN5O2/c1-14-13-29(9-8-25-14)10-11-31-28-21-16-4-2-3-5-18(16)26-22(21)20-17-12-15(24)6-7-19(17)27-23(20)30/h2-7,12,14,25,27,30H,8-11,13H2,1H3/p+1
InChIKeyGZUYNUJLAFFNRI-UHFFFAOYSA-O
XLogP2.76
TPSA89.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.39
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(3-methylpiperazin-4-ium-1-yl)ethoxyimino]indol-2-yl]-1H-indol-2-ol?
The IUPAC name of 5-bromo-3-[3-[2-(3-methylpiperazin-4-ium-1-yl)ethoxyimino]indol-2-yl]-1H-indol-2-ol (CID 147606060) is 5-bromo-3-[3-[2-(3-methylpiperazin-4-ium-1-yl)ethoxyimino]indol-2-yl]-1H-indol-2-ol.
What is the SMILES notation for 5-bromo-3-[3-[2-(3-methylpiperazin-4-ium-1-yl)ethoxyimino]indol-2-yl]-1H-indol-2-ol?
The canonical SMILES for 5-bromo-3-[3-[2-(3-methylpiperazin-4-ium-1-yl)ethoxyimino]indol-2-yl]-1H-indol-2-ol is CC1CN(CCON=C2C(c3c(O)[nH]c4ccc(Br)cc34)=Nc3ccccc32)CC[NH2+]1.
What is the InChIKey of 5-bromo-3-[3-[2-(3-methylpiperazin-4-ium-1-yl)ethoxyimino]indol-2-yl]-1H-indol-2-ol?
The InChIKey is GZUYNUJLAFFNRI-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H24BrN5O2/c1-14-13-29(9-8-25-14)10-11-31-28-21-16-4-2-3-5-18(16)26-22(21)20-17-12-15(24)6-7-19(17)27-23(20)30/h2-7,12,14,25,27,30H,8-11,13H2,1H3/p+1.
What are the key properties of 5-bromo-3-[3-[2-(3-methylpiperazin-4-ium-1-yl)ethoxyimino]indol-2-yl]-1H-indol-2-ol?
5-bromo-3-[3-[2-(3-methylpiperazin-4-ium-1-yl)ethoxyimino]indol-2-yl]-1H-indol-2-ol has a molecular weight of 483.39 g/mol, XLogP of 2.76, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[3-[2-(3-methylpiperazin-4-ium-1-yl)ethoxyimino]indol-2-yl]-1H-indol-2-ol is sourced from PubChem (CID 147606060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).