6-bromo-3-[(3E)-3-[2-(4-methylpiperazin-1-yl)ethoxyimino]indol-2-yl]-1H-indol-2-ol;dihydrochloride

C23H26BrCl2N5O2 — CID 135897899

IUPAC6-bromo-3-[(3E)-3-[2-(4-methylpiperazin-1-yl)ethoxyimino]indol-2-yl]-1H-indol-2-ol;dihydrochloride
SMILESCN1CCN(CCO/N=C2/C(c3c(O)[nH]c4cc(Br)ccc34)=Nc3ccccc32)CC1.Cl.Cl
InChIInChI=1S/C23H24BrN5O2.2ClH/c1-28-8-10-29(11-9-28)12-13-31-27-21-17-4-2-3-5-18(17)25-22(21)20-16-7-6-15(24)14-19(16)26-23(20)30;;/h2-7,14,26,30H,8-13H2,1H3;2*1H/b27-21+;;
InChIKeyGMYVLLWCKLNDLG-MLIJBDTFSA-N
MW555.30 g/mol
LogP4.58
Rot. Bonds5

About 6-bromo-3-[(3E)-3-[2-(4-methylpiperazin-1-yl)ethoxyimino]indol-2-yl]-1H-indol-2-ol;dihydrochloride

6-bromo-3-[(3E)-3-[2-(4-methylpiperazin-1-yl)ethoxyimino]indol-2-yl]-1H-indol-2-ol;dihydrochloride (PubChem CID 135897899) has the molecular formula C23H26BrCl2N5O2 and a molecular weight of 555.30 g/mol. Its IUPAC name is 6-bromo-3-[(3E)-3-[2-(4-methylpiperazin-1-yl)ethoxyimino]indol-2-yl]-1H-indol-2-ol;dihydrochloride.

Molecular Properties

Compound Name6-bromo-3-[(3E)-3-[2-(4-methylpiperazin-1-yl)ethoxyimino]indol-2-yl]-1H-indol-2-ol;dihydrochloride
PubChem CID135897899
Molecular FormulaC23H26BrCl2N5O2
Molecular Weight555.30 g/mol
Exact Mass553.06
IUPAC Name6-bromo-3-[(3E)-3-[2-(4-methylpiperazin-1-yl)ethoxyimino]indol-2-yl]-1H-indol-2-ol;dihydrochloride
SMILESCN1CCN(CCO/N=C2/C(c3c(O)[nH]c4cc(Br)ccc34)=Nc3ccccc32)CC1.Cl.Cl
InChIInChI=1S/C23H24BrN5O2.2ClH/c1-28-8-10-29(11-9-28)12-13-31-27-21-17-4-2-3-5-18(17)25-22(21)20-16-7-6-15(24)14-19(16)26-23(20)30;;/h2-7,14,26,30H,8-13H2,1H3;2*1H/b27-21+;;
InChIKeyGMYVLLWCKLNDLG-MLIJBDTFSA-N
XLogP4.58
TPSA76.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.30
LogP ≤ 54.58
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 6-bromo-3-[(3E)-3-[2-(4-methylpiperazin-1-yl)ethoxyimino]indol-2-yl]-1H-indol-2-ol;dihydrochloride?
The IUPAC name of 6-bromo-3-[(3E)-3-[2-(4-methylpiperazin-1-yl)ethoxyimino]indol-2-yl]-1H-indol-2-ol;dihydrochloride (CID 135897899) is 6-bromo-3-[(3E)-3-[2-(4-methylpiperazin-1-yl)ethoxyimino]indol-2-yl]-1H-indol-2-ol;dihydrochloride.
What is the SMILES notation for 6-bromo-3-[(3E)-3-[2-(4-methylpiperazin-1-yl)ethoxyimino]indol-2-yl]-1H-indol-2-ol;dihydrochloride?
The canonical SMILES for 6-bromo-3-[(3E)-3-[2-(4-methylpiperazin-1-yl)ethoxyimino]indol-2-yl]-1H-indol-2-ol;dihydrochloride is CN1CCN(CCO/N=C2/C(c3c(O)[nH]c4cc(Br)ccc34)=Nc3ccccc32)CC1.Cl.Cl.
What is the InChIKey of 6-bromo-3-[(3E)-3-[2-(4-methylpiperazin-1-yl)ethoxyimino]indol-2-yl]-1H-indol-2-ol;dihydrochloride?
The InChIKey is GMYVLLWCKLNDLG-MLIJBDTFSA-N. The full InChI is InChI=1S/C23H24BrN5O2.2ClH/c1-28-8-10-29(11-9-28)12-13-31-27-21-17-4-2-3-5-18(17)25-22(21)20-16-7-6-15(24)14-19(16)26-23(20)30;;/h2-7,14,26,30H,8-13H2,1H3;2*1H/b27-21+;;.
What are the key properties of 6-bromo-3-[(3E)-3-[2-(4-methylpiperazin-1-yl)ethoxyimino]indol-2-yl]-1H-indol-2-ol;dihydrochloride?
6-bromo-3-[(3E)-3-[2-(4-methylpiperazin-1-yl)ethoxyimino]indol-2-yl]-1H-indol-2-ol;dihydrochloride has a molecular weight of 555.30 g/mol, XLogP of 4.58, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[(3E)-3-[2-(4-methylpiperazin-1-yl)ethoxyimino]indol-2-yl]-1H-indol-2-ol;dihydrochloride is sourced from PubChem (CID 135897899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).