N-[1-(azepan-1-ylmethyl)-5-bromo-2-hydroxyindol-3-yl]imino-2-[(E)-1-(4-methylphenyl)ethylideneamino]oxyacetamide

C26H30BrN5O3 — CID 135576599

About N-[1-(azepan-1-ylmethyl)-5-bromo-2-hydroxyindol-3-yl]imino-2-[(E)-1-(4-methylphenyl)ethylideneamino]oxyacetamide

N-[1-(azepan-1-ylmethyl)-5-bromo-2-hydroxyindol-3-yl]imino-2-[(E)-1-(4-methylphenyl)ethylideneamino]oxyacetamide (PubChem CID 135576599) has the molecular formula C26H30BrN5O3 and a molecular weight of 540.46 g/mol. Its IUPAC name is N-[1-(azepan-1-ylmethyl)-5-bromo-2-hydroxyindol-3-yl]imino-2-[(E)-1-(4-methylphenyl)ethylideneamino]oxyacetamide.

Molecular Properties

• Compound Name: N-[1-(azepan-1-ylmethyl)-5-bromo-2-hydroxyindol-3-yl]imino-2-[(E)-1-(4-methylphenyl)ethylideneamino]oxyacetamide
• PubChem CID: 135576599
• Molecular Formula: C26H30BrN5O3
• Molecular Weight: 540.46 g/mol
• Exact Mass: 539.15
• IUPAC Name: N-[1-(azepan-1-ylmethyl)-5-bromo-2-hydroxyindol-3-yl]imino-2-[(E)-1-(4-methylphenyl)ethylideneamino]oxyacetamide
• SMILES: C/C(=N\OCC(=O)/N=N/c1c(O)n(CN2CCCCCC2)c2ccc(Br)cc12)c1ccc(C)cc1
• InChI: InChI=1S/C26H30BrN5O3/c1-18-7-9-20(10-8-18)19(2)30-35-16-24(33)28-29-25-22-15-21(27)11-12-23(22)32(26(25)34)17-31-13-5-3-4-6-14-31/h7-12,15,34H,3-6,13-14,16-17H2,1-2H3/b29-28+,30-19+
• InChIKey: NFTACFVVGJAGDQ-YQEQHMIJSA-N
• XLogP: 6.30
• TPSA: 91.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.46
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[1-(azepan-1-ylmethyl)-5-bromo-2-hydroxyindol-3-yl]imino-2-[(E)-1-(4-methylphenyl)ethylideneamino]oxyacetamide?

The IUPAC name of N-[1-(azepan-1-ylmethyl)-5-bromo-2-hydroxyindol-3-yl]imino-2-[(E)-1-(4-methylphenyl)ethylideneamino]oxyacetamide (CID 135576599) is N-[1-(azepan-1-ylmethyl)-5-bromo-2-hydroxyindol-3-yl]imino-2-[(E)-1-(4-methylphenyl)ethylideneamino]oxyacetamide.

What is the SMILES notation for N-[1-(azepan-1-ylmethyl)-5-bromo-2-hydroxyindol-3-yl]imino-2-[(E)-1-(4-methylphenyl)ethylideneamino]oxyacetamide?

The canonical SMILES for N-[1-(azepan-1-ylmethyl)-5-bromo-2-hydroxyindol-3-yl]imino-2-[(E)-1-(4-methylphenyl)ethylideneamino]oxyacetamide is C/C(=N\OCC(=O)/N=N/c1c(O)n(CN2CCCCCC2)c2ccc(Br)cc12)c1ccc(C)cc1.

What is the InChIKey of N-[1-(azepan-1-ylmethyl)-5-bromo-2-hydroxyindol-3-yl]imino-2-[(E)-1-(4-methylphenyl)ethylideneamino]oxyacetamide?

The InChIKey is NFTACFVVGJAGDQ-YQEQHMIJSA-N. The full InChI is InChI=1S/C26H30BrN5O3/c1-18-7-9-20(10-8-18)19(2)30-35-16-24(33)28-29-25-22-15-21(27)11-12-23(22)32(26(25)34)17-31-13-5-3-4-6-14-31/h7-12,15,34H,3-6,13-14,16-17H2,1-2H3/b29-28+,30-19+.

What are the key properties of N-[1-(azepan-1-ylmethyl)-5-bromo-2-hydroxyindol-3-yl]imino-2-[(E)-1-(4-methylphenyl)ethylideneamino]oxyacetamide?

N-[1-(azepan-1-ylmethyl)-5-bromo-2-hydroxyindol-3-yl]imino-2-[(E)-1-(4-methylphenyl)ethylideneamino]oxyacetamide has a molecular weight of 540.46 g/mol, XLogP of 6.30, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(azepan-1-ylmethyl)-5-bromo-2-hydroxyindol-3-yl]imino-2-[(E)-1-(4-methylphenyl)ethylideneamino]oxyacetamide is sourced from PubChem (CID 135576599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).