3-[(3E)-5-bromo-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-5-methyl-1H-indol-2-ol;dihydrochloride

C23H26BrCl2N5O2 — CID 135779793

IUPAC3-[(3E)-5-bromo-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-5-methyl-1H-indol-2-ol;dihydrochloride
SMILESCc1ccc2[nH]c(O)c(C3=Nc4ccc(Br)cc4/C3=N\OCCN3CCNCC3)c2c1.Cl.Cl
InChIInChI=1S/C23H24BrN5O2.2ClH/c1-14-2-4-18-16(12-14)20(23(30)27-18)22-21(17-13-15(24)3-5-19(17)26-22)28-31-11-10-29-8-6-25-7-9-29;;/h2-5,12-13,25,27,30H,6-11H2,1H3;2*1H/b28-21+;;
InChIKeyOAQZXABWDMXTOS-PVLTZIHXSA-N
MW555.30 g/mol
LogP4.55
Rot. Bonds5

About 3-[(3E)-5-bromo-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-5-methyl-1H-indol-2-ol;dihydrochloride

3-[(3E)-5-bromo-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-5-methyl-1H-indol-2-ol;dihydrochloride (PubChem CID 135779793) has the molecular formula C23H26BrCl2N5O2 and a molecular weight of 555.30 g/mol. Its IUPAC name is 3-[(3E)-5-bromo-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-5-methyl-1H-indol-2-ol;dihydrochloride.

Molecular Properties

Compound Name3-[(3E)-5-bromo-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-5-methyl-1H-indol-2-ol;dihydrochloride
PubChem CID135779793
Molecular FormulaC23H26BrCl2N5O2
Molecular Weight555.30 g/mol
Exact Mass553.06
IUPAC Name3-[(3E)-5-bromo-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-5-methyl-1H-indol-2-ol;dihydrochloride
SMILESCc1ccc2[nH]c(O)c(C3=Nc4ccc(Br)cc4/C3=N\OCCN3CCNCC3)c2c1.Cl.Cl
InChIInChI=1S/C23H24BrN5O2.2ClH/c1-14-2-4-18-16(12-14)20(23(30)27-18)22-21(17-13-15(24)3-5-19(17)26-22)28-31-11-10-29-8-6-25-7-9-29;;/h2-5,12-13,25,27,30H,6-11H2,1H3;2*1H/b28-21+;;
InChIKeyOAQZXABWDMXTOS-PVLTZIHXSA-N
XLogP4.55
TPSA85.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.30
LogP ≤ 54.55
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3E)-5-bromo-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-5-methyl-1H-indol-2-ol;dihydrochloride?
The IUPAC name of 3-[(3E)-5-bromo-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-5-methyl-1H-indol-2-ol;dihydrochloride (CID 135779793) is 3-[(3E)-5-bromo-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-5-methyl-1H-indol-2-ol;dihydrochloride.
What is the SMILES notation for 3-[(3E)-5-bromo-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-5-methyl-1H-indol-2-ol;dihydrochloride?
The canonical SMILES for 3-[(3E)-5-bromo-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-5-methyl-1H-indol-2-ol;dihydrochloride is Cc1ccc2[nH]c(O)c(C3=Nc4ccc(Br)cc4/C3=N\OCCN3CCNCC3)c2c1.Cl.Cl.
What is the InChIKey of 3-[(3E)-5-bromo-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-5-methyl-1H-indol-2-ol;dihydrochloride?
The InChIKey is OAQZXABWDMXTOS-PVLTZIHXSA-N. The full InChI is InChI=1S/C23H24BrN5O2.2ClH/c1-14-2-4-18-16(12-14)20(23(30)27-18)22-21(17-13-15(24)3-5-19(17)26-22)28-31-11-10-29-8-6-25-7-9-29;;/h2-5,12-13,25,27,30H,6-11H2,1H3;2*1H/b28-21+;;.
What are the key properties of 3-[(3E)-5-bromo-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-5-methyl-1H-indol-2-ol;dihydrochloride?
3-[(3E)-5-bromo-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-5-methyl-1H-indol-2-ol;dihydrochloride has a molecular weight of 555.30 g/mol, XLogP of 4.55, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3E)-5-bromo-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-5-methyl-1H-indol-2-ol;dihydrochloride is sourced from PubChem (CID 135779793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).