3-[(3E)-5-bromo-3-(2-piperazine-1,4-diium-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol dichloride

C22H24BrCl2N5O2 — CID 135779825

IUPAC3-[(3E)-5-bromo-3-(2-piperazine-1,4-diium-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol dichloride
SMILESOc1[nH]c2ccccc2c1C1=Nc2ccc(Br)cc2/C1=N\OCC[NH+]1CC[NH2+]CC1.[Cl-].[Cl-]
InChIInChI=1S/C22H22BrN5O2.2ClH/c23-14-5-6-18-16(13-14)20(27-30-12-11-28-9-7-24-8-10-28)21(25-18)19-15-3-1-2-4-17(15)26-22(19)29;;/h1-6,13,24,26,29H,7-12H2;2*1H/b27-20+;;
InChIKeyGPDUROPYMQXXFT-XEBZZKOLSA-N
MW541.28 g/mol
LogP-5.04
Rot. Bonds5

About 3-[(3E)-5-bromo-3-(2-piperazine-1,4-diium-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol dichloride

3-[(3E)-5-bromo-3-(2-piperazine-1,4-diium-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol dichloride (PubChem CID 135779825) has the molecular formula C22H24BrCl2N5O2 and a molecular weight of 541.28 g/mol. Its IUPAC name is 3-[(3E)-5-bromo-3-(2-piperazine-1,4-diium-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol dichloride.

Molecular Properties

Compound Name3-[(3E)-5-bromo-3-(2-piperazine-1,4-diium-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol dichloride
PubChem CID135779825
Molecular FormulaC22H24BrCl2N5O2
Molecular Weight541.28 g/mol
Exact Mass539.05
IUPAC Name3-[(3E)-5-bromo-3-(2-piperazine-1,4-diium-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol dichloride
SMILESOc1[nH]c2ccccc2c1C1=Nc2ccc(Br)cc2/C1=N\OCC[NH+]1CC[NH2+]CC1.[Cl-].[Cl-]
InChIInChI=1S/C22H22BrN5O2.2ClH/c23-14-5-6-18-16(13-14)20(27-30-12-11-28-9-7-24-8-10-28)21(25-18)19-15-3-1-2-4-17(15)26-22(19)29;;/h1-6,13,24,26,29H,7-12H2;2*1H/b27-20+;;
InChIKeyGPDUROPYMQXXFT-XEBZZKOLSA-N
XLogP-5.04
TPSA91.02 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.28
LogP ≤ 5-5.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 3-[(3E)-5-bromo-3-(2-piperazine-1,4-diium-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol dichloride?
The IUPAC name of 3-[(3E)-5-bromo-3-(2-piperazine-1,4-diium-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol dichloride (CID 135779825) is 3-[(3E)-5-bromo-3-(2-piperazine-1,4-diium-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol dichloride.
What is the SMILES notation for 3-[(3E)-5-bromo-3-(2-piperazine-1,4-diium-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol dichloride?
The canonical SMILES for 3-[(3E)-5-bromo-3-(2-piperazine-1,4-diium-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol dichloride is Oc1[nH]c2ccccc2c1C1=Nc2ccc(Br)cc2/C1=N\OCC[NH+]1CC[NH2+]CC1.[Cl-].[Cl-].
What is the InChIKey of 3-[(3E)-5-bromo-3-(2-piperazine-1,4-diium-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol dichloride?
The InChIKey is GPDUROPYMQXXFT-XEBZZKOLSA-N. The full InChI is InChI=1S/C22H22BrN5O2.2ClH/c23-14-5-6-18-16(13-14)20(27-30-12-11-28-9-7-24-8-10-28)21(25-18)19-15-3-1-2-4-17(15)26-22(19)29;;/h1-6,13,24,26,29H,7-12H2;2*1H/b27-20+;;.
What are the key properties of 3-[(3E)-5-bromo-3-(2-piperazine-1,4-diium-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol dichloride?
3-[(3E)-5-bromo-3-(2-piperazine-1,4-diium-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol dichloride has a molecular weight of 541.28 g/mol, XLogP of -5.04, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3E)-5-bromo-3-(2-piperazine-1,4-diium-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol dichloride is sourced from PubChem (CID 135779825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).