N-[5-bromo-2-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]imino-2-[(Z)-1-(4-bromophenyl)ethylideneamino]oxyacetamide

C24H26Br2N6O3 — CID 136780703

About N-[5-bromo-2-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]imino-2-[(Z)-1-(4-bromophenyl)ethylideneamino]oxyacetamide

N-[5-bromo-2-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]imino-2-[(Z)-1-(4-bromophenyl)ethylideneamino]oxyacetamide (PubChem CID 136780703) has the molecular formula C24H26Br2N6O3 and a molecular weight of 606.32 g/mol. Its IUPAC name is N-[5-bromo-2-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]imino-2-[(Z)-1-(4-bromophenyl)ethylideneamino]oxyacetamide.

Molecular Properties

• Compound Name: N-[5-bromo-2-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]imino-2-[(Z)-1-(4-bromophenyl)ethylideneamino]oxyacetamide
• PubChem CID: 136780703
• Molecular Formula: C24H26Br2N6O3
• Molecular Weight: 606.32 g/mol
• Exact Mass: 604.04
• IUPAC Name: N-[5-bromo-2-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]imino-2-[(Z)-1-(4-bromophenyl)ethylideneamino]oxyacetamide
• SMILES: C/C(=N/OCC(=O)/N=N/c1c(O)n(CN2CCN(C)CC2)c2ccc(Br)cc12)c1ccc(Br)cc1
• InChI: InChI=1S/C24H26Br2N6O3/c1-16(17-3-5-18(25)6-4-17)29-35-14-22(33)27-28-23-20-13-19(26)7-8-21(20)32(24(23)34)15-31-11-9-30(2)10-12-31/h3-8,13,34H,9-12,14-15H2,1-2H3/b28-27+,29-16-
• InChIKey: RWAZSSUXJHUOMS-OYARURPSSA-N
• XLogP: 5.13
• TPSA: 95.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.32
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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 N-[5-bromo-2-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]imino-2-[(Z)-1-(4-bromophenyl)ethylideneamino]oxyacetamide?

The IUPAC name of N-[5-bromo-2-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]imino-2-[(Z)-1-(4-bromophenyl)ethylideneamino]oxyacetamide (CID 136780703) is N-[5-bromo-2-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]imino-2-[(Z)-1-(4-bromophenyl)ethylideneamino]oxyacetamide.

What is the SMILES notation for N-[5-bromo-2-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]imino-2-[(Z)-1-(4-bromophenyl)ethylideneamino]oxyacetamide?

The canonical SMILES for N-[5-bromo-2-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]imino-2-[(Z)-1-(4-bromophenyl)ethylideneamino]oxyacetamide is C/C(=N/OCC(=O)/N=N/c1c(O)n(CN2CCN(C)CC2)c2ccc(Br)cc12)c1ccc(Br)cc1.

What is the InChIKey of N-[5-bromo-2-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]imino-2-[(Z)-1-(4-bromophenyl)ethylideneamino]oxyacetamide?

The InChIKey is RWAZSSUXJHUOMS-OYARURPSSA-N. The full InChI is InChI=1S/C24H26Br2N6O3/c1-16(17-3-5-18(25)6-4-17)29-35-14-22(33)27-28-23-20-13-19(26)7-8-21(20)32(24(23)34)15-31-11-9-30(2)10-12-31/h3-8,13,34H,9-12,14-15H2,1-2H3/b28-27+,29-16-.

What are the key properties of N-[5-bromo-2-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]imino-2-[(Z)-1-(4-bromophenyl)ethylideneamino]oxyacetamide?

N-[5-bromo-2-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]imino-2-[(Z)-1-(4-bromophenyl)ethylideneamino]oxyacetamide has a molecular weight of 606.32 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-bromo-2-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]imino-2-[(Z)-1-(4-bromophenyl)ethylideneamino]oxyacetamide is sourced from PubChem (CID 136780703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).