6-bromo-3-[(3E)-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol;dihydrochloride

C22H24BrCl2N5O2 — CID 135897897

IUPAC6-bromo-3-[(3E)-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol;dihydrochloride
SMILESCl.Cl.Oc1[nH]c2cc(Br)ccc2c1C1=Nc2ccccc2/C1=N\OCCN1CCNCC1
InChIInChI=1S/C22H22BrN5O2.2ClH/c23-14-5-6-15-18(13-14)26-22(29)19(15)21-20(16-3-1-2-4-17(16)25-21)27-30-12-11-28-9-7-24-8-10-28;;/h1-6,13,24,26,29H,7-12H2;2*1H/b27-20+;;
InChIKeyMCXQNZJJWFUBRB-XEBZZKOLSA-N
MW541.28 g/mol
LogP4.24
Rot. Bonds5

About 6-bromo-3-[(3E)-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol;dihydrochloride

6-bromo-3-[(3E)-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol;dihydrochloride (PubChem CID 135897897) has the molecular formula C22H24BrCl2N5O2 and a molecular weight of 541.28 g/mol. Its IUPAC name is 6-bromo-3-[(3E)-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol;dihydrochloride.

Molecular Properties

Compound Name6-bromo-3-[(3E)-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol;dihydrochloride
PubChem CID135897897
Molecular FormulaC22H24BrCl2N5O2
Molecular Weight541.28 g/mol
Exact Mass539.05
IUPAC Name6-bromo-3-[(3E)-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol;dihydrochloride
SMILESCl.Cl.Oc1[nH]c2cc(Br)ccc2c1C1=Nc2ccccc2/C1=N\OCCN1CCNCC1
InChIInChI=1S/C22H22BrN5O2.2ClH/c23-14-5-6-15-18(13-14)26-22(29)19(15)21-20(16-3-1-2-4-17(16)25-21)27-30-12-11-28-9-7-24-8-10-28;;/h1-6,13,24,26,29H,7-12H2;2*1H/b27-20+;;
InChIKeyMCXQNZJJWFUBRB-XEBZZKOLSA-N
XLogP4.24
TPSA85.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.28
LogP ≤ 54.24
H-Bond Donors ≤ 53
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'}

Analyze 6-bromo-3-[(3E)-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[(3E)-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol;dihydrochloride?
The IUPAC name of 6-bromo-3-[(3E)-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol;dihydrochloride (CID 135897897) is 6-bromo-3-[(3E)-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol;dihydrochloride.
What is the SMILES notation for 6-bromo-3-[(3E)-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol;dihydrochloride?
The canonical SMILES for 6-bromo-3-[(3E)-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol;dihydrochloride is Cl.Cl.Oc1[nH]c2cc(Br)ccc2c1C1=Nc2ccccc2/C1=N\OCCN1CCNCC1.
What is the InChIKey of 6-bromo-3-[(3E)-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol;dihydrochloride?
The InChIKey is MCXQNZJJWFUBRB-XEBZZKOLSA-N. The full InChI is InChI=1S/C22H22BrN5O2.2ClH/c23-14-5-6-15-18(13-14)26-22(29)19(15)21-20(16-3-1-2-4-17(16)25-21)27-30-12-11-28-9-7-24-8-10-28;;/h1-6,13,24,26,29H,7-12H2;2*1H/b27-20+;;.
What are the key properties of 6-bromo-3-[(3E)-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol;dihydrochloride?
6-bromo-3-[(3E)-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol;dihydrochloride has a molecular weight of 541.28 g/mol, XLogP of 4.24, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[(3E)-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol;dihydrochloride is sourced from PubChem (CID 135897897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).