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

C26H30BrN5O4 — CID 135897888

IUPAC6-bromo-3-[(3E)-3-[2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]ethoxyimino]indol-2-yl]-1H-indol-2-ol
SMILESOCCOCCN1CCN(CCO/N=C2/C(c3c(O)[nH]c4cc(Br)ccc34)=Nc3ccccc32)CC1
InChIInChI=1S/C26H30BrN5O4/c27-18-5-6-19-22(17-18)29-26(34)23(19)25-24(20-3-1-2-4-21(20)28-25)30-36-15-12-32-9-7-31(8-10-32)11-14-35-16-13-33/h1-6,17,29,33-34H,7-16H2/b30-24+
InChIKeyKOLJWNYKMWWRNF-BGABXYSRSA-N
MW556.46 g/mol
LogP3.12
Rot. Bonds10

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

6-bromo-3-[(3E)-3-[2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]ethoxyimino]indol-2-yl]-1H-indol-2-ol (PubChem CID 135897888) has the molecular formula C26H30BrN5O4 and a molecular weight of 556.46 g/mol. Its IUPAC name is 6-bromo-3-[(3E)-3-[2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]ethoxyimino]indol-2-yl]-1H-indol-2-ol.

Molecular Properties

Compound Name6-bromo-3-[(3E)-3-[2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]ethoxyimino]indol-2-yl]-1H-indol-2-ol
PubChem CID135897888
Molecular FormulaC26H30BrN5O4
Molecular Weight556.46 g/mol
Exact Mass555.15
IUPAC Name6-bromo-3-[(3E)-3-[2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]ethoxyimino]indol-2-yl]-1H-indol-2-ol
SMILESOCCOCCN1CCN(CCO/N=C2/C(c3c(O)[nH]c4cc(Br)ccc34)=Nc3ccccc32)CC1
InChIInChI=1S/C26H30BrN5O4/c27-18-5-6-19-22(17-18)29-26(34)23(19)25-24(20-3-1-2-4-21(20)28-25)30-36-15-12-32-9-7-31(8-10-32)11-14-35-16-13-33/h1-6,17,29,33-34H,7-16H2/b30-24+
InChIKeyKOLJWNYKMWWRNF-BGABXYSRSA-N
XLogP3.12
TPSA105.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.46
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-(2-hydroxyethoxy)ethyl]piperazin-1-yl]ethoxyimino]indol-2-yl]-1H-indol-2-ol?
The IUPAC name of 6-bromo-3-[(3E)-3-[2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]ethoxyimino]indol-2-yl]-1H-indol-2-ol (CID 135897888) is 6-bromo-3-[(3E)-3-[2-[4-[2-(2-hydroxyethoxy)ethyl]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-(2-hydroxyethoxy)ethyl]piperazin-1-yl]ethoxyimino]indol-2-yl]-1H-indol-2-ol?
The canonical SMILES for 6-bromo-3-[(3E)-3-[2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]ethoxyimino]indol-2-yl]-1H-indol-2-ol is OCCOCCN1CCN(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-(2-hydroxyethoxy)ethyl]piperazin-1-yl]ethoxyimino]indol-2-yl]-1H-indol-2-ol?
The InChIKey is KOLJWNYKMWWRNF-BGABXYSRSA-N. The full InChI is InChI=1S/C26H30BrN5O4/c27-18-5-6-19-22(17-18)29-26(34)23(19)25-24(20-3-1-2-4-21(20)28-25)30-36-15-12-32-9-7-31(8-10-32)11-14-35-16-13-33/h1-6,17,29,33-34H,7-16H2/b30-24+.
What are the key properties of 6-bromo-3-[(3E)-3-[2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]ethoxyimino]indol-2-yl]-1H-indol-2-ol?
6-bromo-3-[(3E)-3-[2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]ethoxyimino]indol-2-yl]-1H-indol-2-ol has a molecular weight of 556.46 g/mol, XLogP of 3.12, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[(3E)-3-[2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]ethoxyimino]indol-2-yl]-1H-indol-2-ol is sourced from PubChem (CID 135897888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).