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

C27H32BrN5O3 — CID 136980949

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

5-bromo-3-[(3E)-3-[2-[4-(2-propoxyethyl)piperazin-1-yl]ethoxyimino]indol-2-yl]-1H-indol-2-ol (PubChem CID 136980949) has the molecular formula C27H32BrN5O3 and a molecular weight of 554.49 g/mol. Its IUPAC name is 5-bromo-3-[(3E)-3-[2-[4-(2-propoxyethyl)piperazin-1-yl]ethoxyimino]indol-2-yl]-1H-indol-2-ol.

Molecular Properties

• Compound Name: 5-bromo-3-[(3E)-3-[2-[4-(2-propoxyethyl)piperazin-1-yl]ethoxyimino]indol-2-yl]-1H-indol-2-ol
• PubChem CID: 136980949
• Molecular Formula: C27H32BrN5O3
• Molecular Weight: 554.49 g/mol
• Exact Mass: 553.17
• IUPAC Name: 5-bromo-3-[(3E)-3-[2-[4-(2-propoxyethyl)piperazin-1-yl]ethoxyimino]indol-2-yl]-1H-indol-2-ol
• SMILES: CCCOCCN1CCN(CCO/N=C2/C(c3c(O)[nH]c4ccc(Br)cc34)=Nc3ccccc32)CC1
• InChI: 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/b31-25+
• InChIKey: XKCPKQYOGYQSBP-QCKNELIISA-N
• XLogP: 4.54
• TPSA: 85.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.49
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[(3E)-3-[2-[4-(2-propoxyethyl)piperazin-1-yl]ethoxyimino]indol-2-yl]-1H-indol-2-ol?

The IUPAC name of 5-bromo-3-[(3E)-3-[2-[4-(2-propoxyethyl)piperazin-1-yl]ethoxyimino]indol-2-yl]-1H-indol-2-ol (CID 136980949) is 5-bromo-3-[(3E)-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-[(3E)-3-[2-[4-(2-propoxyethyl)piperazin-1-yl]ethoxyimino]indol-2-yl]-1H-indol-2-ol?

The canonical SMILES for 5-bromo-3-[(3E)-3-[2-[4-(2-propoxyethyl)piperazin-1-yl]ethoxyimino]indol-2-yl]-1H-indol-2-ol is CCCOCCN1CCN(CCO/N=C2/C(c3c(O)[nH]c4ccc(Br)cc34)=Nc3ccccc32)CC1.

What is the InChIKey of 5-bromo-3-[(3E)-3-[2-[4-(2-propoxyethyl)piperazin-1-yl]ethoxyimino]indol-2-yl]-1H-indol-2-ol?

The InChIKey is XKCPKQYOGYQSBP-QCKNELIISA-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/b31-25+.

What are the key properties of 5-bromo-3-[(3E)-3-[2-[4-(2-propoxyethyl)piperazin-1-yl]ethoxyimino]indol-2-yl]-1H-indol-2-ol?

5-bromo-3-[(3E)-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-[(3E)-3-[2-[4-(2-propoxyethyl)piperazin-1-yl]ethoxyimino]indol-2-yl]-1H-indol-2-ol is sourced from PubChem (CID 136980949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).