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

C22H24BrCl2N5O2 — CID 135423833

IUPAC7-bromo-3-[(3E)-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol;dihydrochloride
SMILESCl.Cl.Oc1[nH]c2c(Br)cccc2c1C1=Nc2ccccc2/C1=N\OCCN1CCNCC1
InChIInChI=1S/C22H22BrN5O2.2ClH/c23-16-6-3-5-15-18(22(29)26-19(15)16)21-20(14-4-1-2-7-17(14)25-21)27-30-13-12-28-10-8-24-9-11-28;;/h1-7,24,26,29H,8-13H2;2*1H/b27-20+;;
InChIKeyNLUABZCUUKEAFW-XEBZZKOLSA-N
MW541.28 g/mol
LogP4.24
Rot. Bonds5

About 7-bromo-3-[(3E)-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol;dihydrochloride

7-bromo-3-[(3E)-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol;dihydrochloride (PubChem CID 135423833) has the molecular formula C22H24BrCl2N5O2 and a molecular weight of 541.28 g/mol. Its IUPAC name is 7-bromo-3-[(3E)-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol;dihydrochloride.

Molecular Properties

Compound Name7-bromo-3-[(3E)-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol;dihydrochloride
PubChem CID135423833
Molecular FormulaC22H24BrCl2N5O2
Molecular Weight541.28 g/mol
Exact Mass539.05
IUPAC Name7-bromo-3-[(3E)-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol;dihydrochloride
SMILESCl.Cl.Oc1[nH]c2c(Br)cccc2c1C1=Nc2ccccc2/C1=N\OCCN1CCNCC1
InChIInChI=1S/C22H22BrN5O2.2ClH/c23-16-6-3-5-15-18(22(29)26-19(15)16)21-20(14-4-1-2-7-17(14)25-21)27-30-13-12-28-10-8-24-9-11-28;;/h1-7,24,26,29H,8-13H2;2*1H/b27-20+;;
InChIKeyNLUABZCUUKEAFW-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 7-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 7-bromo-3-[(3E)-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol;dihydrochloride?
The IUPAC name of 7-bromo-3-[(3E)-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol;dihydrochloride (CID 135423833) is 7-bromo-3-[(3E)-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol;dihydrochloride.
What is the SMILES notation for 7-bromo-3-[(3E)-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol;dihydrochloride?
The canonical SMILES for 7-bromo-3-[(3E)-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol;dihydrochloride is Cl.Cl.Oc1[nH]c2c(Br)cccc2c1C1=Nc2ccccc2/C1=N\OCCN1CCNCC1.
What is the InChIKey of 7-bromo-3-[(3E)-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol;dihydrochloride?
The InChIKey is NLUABZCUUKEAFW-XEBZZKOLSA-N. The full InChI is InChI=1S/C22H22BrN5O2.2ClH/c23-16-6-3-5-15-18(22(29)26-19(15)16)21-20(14-4-1-2-7-17(14)25-21)27-30-13-12-28-10-8-24-9-11-28;;/h1-7,24,26,29H,8-13H2;2*1H/b27-20+;;.
What are the key properties of 7-bromo-3-[(3E)-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol;dihydrochloride?
7-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 7-bromo-3-[(3E)-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol;dihydrochloride is sourced from PubChem (CID 135423833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).