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

C22H22BrN5O2 — CID 135779823

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

3-[(3E)-5-bromo-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol (PubChem CID 135779823) has the molecular formula C22H22BrN5O2 and a molecular weight of 468.36 g/mol. Its IUPAC name is 3-[(3E)-5-bromo-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol.

Molecular Properties

• Compound Name: 3-[(3E)-5-bromo-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol
• PubChem CID: 135779823
• Molecular Formula: C22H22BrN5O2
• Molecular Weight: 468.36 g/mol
• Exact Mass: 467.10
• IUPAC Name: 3-[(3E)-5-bromo-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol
• SMILES: Oc1[nH]c2ccccc2c1C1=Nc2ccc(Br)cc2/C1=N\OCCN1CCNCC1
• InChI: InChI=1S/C22H22BrN5O2/c23-14-5-6-18-16(13-14)20(27-30-12-11-28-9-7-24-8-10-28)21(25-18)19-15-3-1-2-4-17(15)26-22(19)29/h1-6,13,24,26,29H,7-12H2/b27-20+
• InChIKey: ZZJCGAYHCXRZFR-NHFJDJAPSA-N
• XLogP: 3.40
• TPSA: 85.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.36
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	3
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 3-[(3E)-5-bromo-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol?

The IUPAC name of 3-[(3E)-5-bromo-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol (CID 135779823) is 3-[(3E)-5-bromo-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol.

What is the SMILES notation for 3-[(3E)-5-bromo-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol?

The canonical SMILES for 3-[(3E)-5-bromo-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol is Oc1[nH]c2ccccc2c1C1=Nc2ccc(Br)cc2/C1=N\OCCN1CCNCC1.

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

The InChIKey is ZZJCGAYHCXRZFR-NHFJDJAPSA-N. The full InChI is InChI=1S/C22H22BrN5O2/c23-14-5-6-18-16(13-14)20(27-30-12-11-28-9-7-24-8-10-28)21(25-18)19-15-3-1-2-4-17(15)26-22(19)29/h1-6,13,24,26,29H,7-12H2/b27-20+.

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

3-[(3E)-5-bromo-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol has a molecular weight of 468.36 g/mol, XLogP of 3.40, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3E)-5-bromo-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol is sourced from PubChem (CID 135779823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).