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

C23H24BrN5O2 — CID 137166936

IUPAC5-bromo-3-[3-[2-(4-methylpiperazin-1-yl)ethoxyimino]indol-2-yl]-1H-indol-2-ol
SMILESCN1CCN(CCON=C2C(c3c(O)[nH]c4ccc(Br)cc34)=Nc3ccccc32)CC1
InChIInChI=1S/C23H24BrN5O2/c1-28-8-10-29(11-9-28)12-13-31-27-21-16-4-2-3-5-18(16)25-22(21)20-17-14-15(24)6-7-19(17)26-23(20)30/h2-7,14,26,30H,8-13H2,1H3
InChIKeyHWHLDOBIFMCCHE-UHFFFAOYSA-N
MW482.38 g/mol
LogP3.74
Rot. Bonds5

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

5-bromo-3-[3-[2-(4-methylpiperazin-1-yl)ethoxyimino]indol-2-yl]-1H-indol-2-ol (PubChem CID 137166936) has the molecular formula C23H24BrN5O2 and a molecular weight of 482.38 g/mol. Its IUPAC name is 5-bromo-3-[3-[2-(4-methylpiperazin-1-yl)ethoxyimino]indol-2-yl]-1H-indol-2-ol.

Molecular Properties

Compound Name5-bromo-3-[3-[2-(4-methylpiperazin-1-yl)ethoxyimino]indol-2-yl]-1H-indol-2-ol
PubChem CID137166936
Molecular FormulaC23H24BrN5O2
Molecular Weight482.38 g/mol
Exact Mass481.11
IUPAC Name5-bromo-3-[3-[2-(4-methylpiperazin-1-yl)ethoxyimino]indol-2-yl]-1H-indol-2-ol
SMILESCN1CCN(CCON=C2C(c3c(O)[nH]c4ccc(Br)cc34)=Nc3ccccc32)CC1
InChIInChI=1S/C23H24BrN5O2/c1-28-8-10-29(11-9-28)12-13-31-27-21-16-4-2-3-5-18(16)25-22(21)20-17-14-15(24)6-7-19(17)26-23(20)30/h2-7,14,26,30H,8-13H2,1H3
InChIKeyHWHLDOBIFMCCHE-UHFFFAOYSA-N
XLogP3.74
TPSA76.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.38
LogP ≤ 53.74
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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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[3-[2-(4-methylpiperazin-1-yl)ethoxyimino]indol-2-yl]-1H-indol-2-ol?
The IUPAC name of 5-bromo-3-[3-[2-(4-methylpiperazin-1-yl)ethoxyimino]indol-2-yl]-1H-indol-2-ol (CID 137166936) is 5-bromo-3-[3-[2-(4-methylpiperazin-1-yl)ethoxyimino]indol-2-yl]-1H-indol-2-ol.
What is the SMILES notation for 5-bromo-3-[3-[2-(4-methylpiperazin-1-yl)ethoxyimino]indol-2-yl]-1H-indol-2-ol?
The canonical SMILES for 5-bromo-3-[3-[2-(4-methylpiperazin-1-yl)ethoxyimino]indol-2-yl]-1H-indol-2-ol is CN1CCN(CCON=C2C(c3c(O)[nH]c4ccc(Br)cc34)=Nc3ccccc32)CC1.
What is the InChIKey of 5-bromo-3-[3-[2-(4-methylpiperazin-1-yl)ethoxyimino]indol-2-yl]-1H-indol-2-ol?
The InChIKey is HWHLDOBIFMCCHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrN5O2/c1-28-8-10-29(11-9-28)12-13-31-27-21-16-4-2-3-5-18(16)25-22(21)20-17-14-15(24)6-7-19(17)26-23(20)30/h2-7,14,26,30H,8-13H2,1H3.
What are the key properties of 5-bromo-3-[3-[2-(4-methylpiperazin-1-yl)ethoxyimino]indol-2-yl]-1H-indol-2-ol?
5-bromo-3-[3-[2-(4-methylpiperazin-1-yl)ethoxyimino]indol-2-yl]-1H-indol-2-ol has a molecular weight of 482.38 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[3-[2-(4-methylpiperazin-1-yl)ethoxyimino]indol-2-yl]-1H-indol-2-ol is sourced from PubChem (CID 137166936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).