N-[1-(azepan-1-ylmethyl)-2-hydroxyindol-3-yl]imino-2-[(Z)-1-(4-methoxyphenyl)ethylideneamino]oxyacetamide

C26H31N5O4 — CID 135965740

About N-[1-(azepan-1-ylmethyl)-2-hydroxyindol-3-yl]imino-2-[(Z)-1-(4-methoxyphenyl)ethylideneamino]oxyacetamide

N-[1-(azepan-1-ylmethyl)-2-hydroxyindol-3-yl]imino-2-[(Z)-1-(4-methoxyphenyl)ethylideneamino]oxyacetamide (PubChem CID 135965740) has the molecular formula C26H31N5O4 and a molecular weight of 477.57 g/mol. Its IUPAC name is N-[1-(azepan-1-ylmethyl)-2-hydroxyindol-3-yl]imino-2-[(Z)-1-(4-methoxyphenyl)ethylideneamino]oxyacetamide.

Molecular Properties

• Compound Name: N-[1-(azepan-1-ylmethyl)-2-hydroxyindol-3-yl]imino-2-[(Z)-1-(4-methoxyphenyl)ethylideneamino]oxyacetamide
• PubChem CID: 135965740
• Molecular Formula: C26H31N5O4
• Molecular Weight: 477.57 g/mol
• Exact Mass: 477.24
• IUPAC Name: N-[1-(azepan-1-ylmethyl)-2-hydroxyindol-3-yl]imino-2-[(Z)-1-(4-methoxyphenyl)ethylideneamino]oxyacetamide
• SMILES: COc1ccc(/C(C)=N\OCC(=O)/N=N/c2c(O)n(CN3CCCCCC3)c3ccccc23)cc1
• InChI: InChI=1S/C26H31N5O4/c1-19(20-11-13-21(34-2)14-12-20)29-35-17-24(32)27-28-25-22-9-5-6-10-23(22)31(26(25)33)18-30-15-7-3-4-8-16-30/h5-6,9-14,33H,3-4,7-8,15-18H2,1-2H3/b28-27+,29-19-
• InChIKey: FCFLXIAFTRIORW-SGRWSGRYSA-N
• XLogP: 5.24
• TPSA: 101.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.57
LogP ≤ 5	5.24
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-[1-(azepan-1-ylmethyl)-2-hydroxyindol-3-yl]imino-2-[(Z)-1-(4-methoxyphenyl)ethylideneamino]oxyacetamide?

The IUPAC name of N-[1-(azepan-1-ylmethyl)-2-hydroxyindol-3-yl]imino-2-[(Z)-1-(4-methoxyphenyl)ethylideneamino]oxyacetamide (CID 135965740) is N-[1-(azepan-1-ylmethyl)-2-hydroxyindol-3-yl]imino-2-[(Z)-1-(4-methoxyphenyl)ethylideneamino]oxyacetamide.

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

The canonical SMILES for N-[1-(azepan-1-ylmethyl)-2-hydroxyindol-3-yl]imino-2-[(Z)-1-(4-methoxyphenyl)ethylideneamino]oxyacetamide is COc1ccc(/C(C)=N\OCC(=O)/N=N/c2c(O)n(CN3CCCCCC3)c3ccccc23)cc1.

What is the InChIKey of N-[1-(azepan-1-ylmethyl)-2-hydroxyindol-3-yl]imino-2-[(Z)-1-(4-methoxyphenyl)ethylideneamino]oxyacetamide?

The InChIKey is FCFLXIAFTRIORW-SGRWSGRYSA-N. The full InChI is InChI=1S/C26H31N5O4/c1-19(20-11-13-21(34-2)14-12-20)29-35-17-24(32)27-28-25-22-9-5-6-10-23(22)31(26(25)33)18-30-15-7-3-4-8-16-30/h5-6,9-14,33H,3-4,7-8,15-18H2,1-2H3/b28-27+,29-19-.

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

N-[1-(azepan-1-ylmethyl)-2-hydroxyindol-3-yl]imino-2-[(Z)-1-(4-methoxyphenyl)ethylideneamino]oxyacetamide has a molecular weight of 477.57 g/mol, XLogP of 5.24, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(azepan-1-ylmethyl)-2-hydroxyindol-3-yl]imino-2-[(Z)-1-(4-methoxyphenyl)ethylideneamino]oxyacetamide is sourced from PubChem (CID 135965740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).