5-bromo-3-[3-[2-[4-(2-propoxyethyl)piperazin-1-yl]ethoxyimino]indol-2-yl]-1H-indol-2-ol

C27H32BrN5O3 — CID 165111529

IUPAC5-bromo-3-[3-[2-[4-(2-propoxyethyl)piperazin-1-yl]ethoxyimino]indol-2-yl]-1H-indol-2-ol
SMILESCCCOCCN1CCN(CCON=C2C(c3c(O)[nH]c4ccc(Br)cc34)=Nc3ccccc32)CC1
InChIInChI=1S/C27H32BrN5O3/c1-2-15-35-16-13-32-9-11-33(12-10-32)14-17-36-31-25-20-5-3-4-6-22(20)29-26(25)24-21-18-19(28)7-8-23(21)30-27(24)34/h3-8,18,30,34H,2,9-17H2,1H3
InChIKeyXKCPKQYOGYQSBP-UHFFFAOYSA-N
MW554.49 g/mol
LogP4.54
Rot. Bonds10

About 5-bromo-3-[3-[2-[4-(2-propoxyethyl)piperazin-1-yl]ethoxyimino]indol-2-yl]-1H-indol-2-ol

5-bromo-3-[3-[2-[4-(2-propoxyethyl)piperazin-1-yl]ethoxyimino]indol-2-yl]-1H-indol-2-ol (PubChem CID 165111529) has the molecular formula C27H32BrN5O3 and a molecular weight of 554.49 g/mol. Its IUPAC name is 5-bromo-3-[3-[2-[4-(2-propoxyethyl)piperazin-1-yl]ethoxyimino]indol-2-yl]-1H-indol-2-ol.

Molecular Properties

Compound Name5-bromo-3-[3-[2-[4-(2-propoxyethyl)piperazin-1-yl]ethoxyimino]indol-2-yl]-1H-indol-2-ol
PubChem CID165111529
Molecular FormulaC27H32BrN5O3
Molecular Weight554.49 g/mol
Exact Mass553.17
IUPAC Name5-bromo-3-[3-[2-[4-(2-propoxyethyl)piperazin-1-yl]ethoxyimino]indol-2-yl]-1H-indol-2-ol
SMILESCCCOCCN1CCN(CCON=C2C(c3c(O)[nH]c4ccc(Br)cc34)=Nc3ccccc32)CC1
InChIInChI=1S/C27H32BrN5O3/c1-2-15-35-16-13-32-9-11-33(12-10-32)14-17-36-31-25-20-5-3-4-6-22(20)29-26(25)24-21-18-19(28)7-8-23(21)30-27(24)34/h3-8,18,30,34H,2,9-17H2,1H3
InChIKeyXKCPKQYOGYQSBP-UHFFFAOYSA-N
XLogP4.54
TPSA85.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.49
LogP ≤ 54.54
H-Bond Donors ≤ 52
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 5-bromo-3-[3-[2-[4-(2-propoxyethyl)piperazin-1-yl]ethoxyimino]indol-2-yl]-1H-indol-2-ol?
The IUPAC name of 5-bromo-3-[3-[2-[4-(2-propoxyethyl)piperazin-1-yl]ethoxyimino]indol-2-yl]-1H-indol-2-ol (CID 165111529) is 5-bromo-3-[3-[2-[4-(2-propoxyethyl)piperazin-1-yl]ethoxyimino]indol-2-yl]-1H-indol-2-ol.
What is the SMILES notation for 5-bromo-3-[3-[2-[4-(2-propoxyethyl)piperazin-1-yl]ethoxyimino]indol-2-yl]-1H-indol-2-ol?
The canonical SMILES for 5-bromo-3-[3-[2-[4-(2-propoxyethyl)piperazin-1-yl]ethoxyimino]indol-2-yl]-1H-indol-2-ol is CCCOCCN1CCN(CCON=C2C(c3c(O)[nH]c4ccc(Br)cc34)=Nc3ccccc32)CC1.
What is the InChIKey of 5-bromo-3-[3-[2-[4-(2-propoxyethyl)piperazin-1-yl]ethoxyimino]indol-2-yl]-1H-indol-2-ol?
The InChIKey is XKCPKQYOGYQSBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32BrN5O3/c1-2-15-35-16-13-32-9-11-33(12-10-32)14-17-36-31-25-20-5-3-4-6-22(20)29-26(25)24-21-18-19(28)7-8-23(21)30-27(24)34/h3-8,18,30,34H,2,9-17H2,1H3.
What are the key properties of 5-bromo-3-[3-[2-[4-(2-propoxyethyl)piperazin-1-yl]ethoxyimino]indol-2-yl]-1H-indol-2-ol?
5-bromo-3-[3-[2-[4-(2-propoxyethyl)piperazin-1-yl]ethoxyimino]indol-2-yl]-1H-indol-2-ol has a molecular weight of 554.49 g/mol, XLogP of 4.54, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[3-[2-[4-(2-propoxyethyl)piperazin-1-yl]ethoxyimino]indol-2-yl]-1H-indol-2-ol is sourced from PubChem (CID 165111529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).