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

C28H33BrN4O3 — CID 167595551

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

5-bromo-3-[3-[2-[1-(2-propoxyethyl)piperidin-4-yl]ethoxyimino]indol-2-yl]-1H-indol-2-ol (PubChem CID 167595551) has the molecular formula C28H33BrN4O3 and a molecular weight of 553.50 g/mol. Its IUPAC name is 5-bromo-3-[3-[2-[1-(2-propoxyethyl)piperidin-4-yl]ethoxyimino]indol-2-yl]-1H-indol-2-ol.

Molecular Properties

• Compound Name: 5-bromo-3-[3-[2-[1-(2-propoxyethyl)piperidin-4-yl]ethoxyimino]indol-2-yl]-1H-indol-2-ol
• PubChem CID: 167595551
• Molecular Formula: C28H33BrN4O3
• Molecular Weight: 553.50 g/mol
• Exact Mass: 552.17
• IUPAC Name: 5-bromo-3-[3-[2-[1-(2-propoxyethyl)piperidin-4-yl]ethoxyimino]indol-2-yl]-1H-indol-2-ol
• SMILES: CCCOCCN1CCC(CCON=C2C(c3c(O)[nH]c4ccc(Br)cc34)=Nc3ccccc32)CC1
• InChI: InChI=1S/C28H33BrN4O3/c1-2-15-35-17-14-33-12-9-19(10-13-33)11-16-36-32-26-21-5-3-4-6-23(21)30-27(26)25-22-18-20(29)7-8-24(22)31-28(25)34/h3-8,18-19,31,34H,2,9-17H2,1H3
• InChIKey: VQCQWEMGQYJODU-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 82.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.50
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[3-[2-[1-(2-propoxyethyl)piperidin-4-yl]ethoxyimino]indol-2-yl]-1H-indol-2-ol?

The IUPAC name of 5-bromo-3-[3-[2-[1-(2-propoxyethyl)piperidin-4-yl]ethoxyimino]indol-2-yl]-1H-indol-2-ol (CID 167595551) is 5-bromo-3-[3-[2-[1-(2-propoxyethyl)piperidin-4-yl]ethoxyimino]indol-2-yl]-1H-indol-2-ol.

What is the SMILES notation for 5-bromo-3-[3-[2-[1-(2-propoxyethyl)piperidin-4-yl]ethoxyimino]indol-2-yl]-1H-indol-2-ol?

The canonical SMILES for 5-bromo-3-[3-[2-[1-(2-propoxyethyl)piperidin-4-yl]ethoxyimino]indol-2-yl]-1H-indol-2-ol is CCCOCCN1CCC(CCON=C2C(c3c(O)[nH]c4ccc(Br)cc34)=Nc3ccccc32)CC1.

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

The InChIKey is VQCQWEMGQYJODU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33BrN4O3/c1-2-15-35-17-14-33-12-9-19(10-13-33)11-16-36-32-26-21-5-3-4-6-23(21)30-27(26)25-22-18-20(29)7-8-24(22)31-28(25)34/h3-8,18-19,31,34H,2,9-17H2,1H3.

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

5-bromo-3-[3-[2-[1-(2-propoxyethyl)piperidin-4-yl]ethoxyimino]indol-2-yl]-1H-indol-2-ol has a molecular weight of 553.50 g/mol, XLogP of 6.02, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-3-[3-[2-[1-(2-propoxyethyl)piperidin-4-yl]ethoxyimino]indol-2-yl]-1H-indol-2-ol is sourced from PubChem (CID 167595551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).