6-bromo-3-[(3E)-3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxyimino]indol-2-yl]-1H-indol-2-ol

C24H26BrN5O3 — CID 135897889

IUPAC6-bromo-3-[(3E)-3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxyimino]indol-2-yl]-1H-indol-2-ol
SMILESOCCN1CCN(CCO/N=C2/C(c3c(O)[nH]c4cc(Br)ccc34)=Nc3ccccc32)CC1
InChIInChI=1S/C24H26BrN5O3/c25-16-5-6-17-20(15-16)27-24(32)21(17)23-22(18-3-1-2-4-19(18)26-23)28-33-14-12-30-9-7-29(8-10-30)11-13-31/h1-6,15,27,31-32H,7-14H2/b28-22+
InChIKeyAIHLCQZCLHEUSV-XAYXJRQQSA-N
MW512.41 g/mol
LogP3.10
Rot. Bonds7

About 6-bromo-3-[(3E)-3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxyimino]indol-2-yl]-1H-indol-2-ol

6-bromo-3-[(3E)-3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxyimino]indol-2-yl]-1H-indol-2-ol (PubChem CID 135897889) has the molecular formula C24H26BrN5O3 and a molecular weight of 512.41 g/mol. Its IUPAC name is 6-bromo-3-[(3E)-3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxyimino]indol-2-yl]-1H-indol-2-ol.

Molecular Properties

Compound Name6-bromo-3-[(3E)-3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxyimino]indol-2-yl]-1H-indol-2-ol
PubChem CID135897889
Molecular FormulaC24H26BrN5O3
Molecular Weight512.41 g/mol
Exact Mass511.12
IUPAC Name6-bromo-3-[(3E)-3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxyimino]indol-2-yl]-1H-indol-2-ol
SMILESOCCN1CCN(CCO/N=C2/C(c3c(O)[nH]c4cc(Br)ccc34)=Nc3ccccc32)CC1
InChIInChI=1S/C24H26BrN5O3/c25-16-5-6-17-20(15-16)27-24(32)21(17)23-22(18-3-1-2-4-19(18)26-23)28-33-14-12-30-9-7-29(8-10-30)11-13-31/h1-6,15,27,31-32H,7-14H2/b28-22+
InChIKeyAIHLCQZCLHEUSV-XAYXJRQQSA-N
XLogP3.10
TPSA96.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.41
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-(2-hydroxyethyl)piperazin-1-yl]ethoxyimino]indol-2-yl]-1H-indol-2-ol?
The IUPAC name of 6-bromo-3-[(3E)-3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxyimino]indol-2-yl]-1H-indol-2-ol (CID 135897889) is 6-bromo-3-[(3E)-3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxyimino]indol-2-yl]-1H-indol-2-ol.
What is the SMILES notation for 6-bromo-3-[(3E)-3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxyimino]indol-2-yl]-1H-indol-2-ol?
The canonical SMILES for 6-bromo-3-[(3E)-3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxyimino]indol-2-yl]-1H-indol-2-ol is OCCN1CCN(CCO/N=C2/C(c3c(O)[nH]c4cc(Br)ccc34)=Nc3ccccc32)CC1.
What is the InChIKey of 6-bromo-3-[(3E)-3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxyimino]indol-2-yl]-1H-indol-2-ol?
The InChIKey is AIHLCQZCLHEUSV-XAYXJRQQSA-N. The full InChI is InChI=1S/C24H26BrN5O3/c25-16-5-6-17-20(15-16)27-24(32)21(17)23-22(18-3-1-2-4-19(18)26-23)28-33-14-12-30-9-7-29(8-10-30)11-13-31/h1-6,15,27,31-32H,7-14H2/b28-22+.
What are the key properties of 6-bromo-3-[(3E)-3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxyimino]indol-2-yl]-1H-indol-2-ol?
6-bromo-3-[(3E)-3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxyimino]indol-2-yl]-1H-indol-2-ol has a molecular weight of 512.41 g/mol, XLogP of 3.10, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[(3E)-3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxyimino]indol-2-yl]-1H-indol-2-ol is sourced from PubChem (CID 135897889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).