[(1S)-2-(7-ethyl-1H-indol-3-yl)-2-oxo-1-phenylethyl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate

C28H26N2O5 — CID 25377470

About [(1S)-2-(7-ethyl-1H-indol-3-yl)-2-oxo-1-phenylethyl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate

[(1S)-2-(7-ethyl-1H-indol-3-yl)-2-oxo-1-phenylethyl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate (PubChem CID 25377470) has the molecular formula C28H26N2O5 and a molecular weight of 470.53 g/mol. Its IUPAC name is [(1S)-2-(7-ethyl-1H-indol-3-yl)-2-oxo-1-phenylethyl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate.

Molecular Properties

• Compound Name: [(1S)-2-(7-ethyl-1H-indol-3-yl)-2-oxo-1-phenylethyl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate
• PubChem CID: 25377470
• Molecular Formula: C28H26N2O5
• Molecular Weight: 470.53 g/mol
• Exact Mass: 470.18
• IUPAC Name: [(1S)-2-(7-ethyl-1H-indol-3-yl)-2-oxo-1-phenylethyl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate
• SMILES: CCc1cccc2c(C(=O)[C@@H](OC(=O)CO/N=C\c3ccc(OC)cc3)c3ccccc3)c[nH]c12
• InChI: InChI=1S/C28H26N2O5/c1-3-20-10-7-11-23-24(17-29-26(20)23)27(32)28(21-8-5-4-6-9-21)35-25(31)18-34-30-16-19-12-14-22(33-2)15-13-19/h4-17,28-29H,3,18H2,1-2H3/b30-16-/t28-/m0/s1
• InChIKey: VEXOYIQUNGCBMN-DDKUOGIBSA-N
• XLogP: 5.26
• TPSA: 89.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.53
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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 [(1S)-2-(7-ethyl-1H-indol-3-yl)-2-oxo-1-phenylethyl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate?

The IUPAC name of [(1S)-2-(7-ethyl-1H-indol-3-yl)-2-oxo-1-phenylethyl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate (CID 25377470) is [(1S)-2-(7-ethyl-1H-indol-3-yl)-2-oxo-1-phenylethyl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate.

What is the SMILES notation for [(1S)-2-(7-ethyl-1H-indol-3-yl)-2-oxo-1-phenylethyl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate?

The canonical SMILES for [(1S)-2-(7-ethyl-1H-indol-3-yl)-2-oxo-1-phenylethyl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate is CCc1cccc2c(C(=O)[C@@H](OC(=O)CO/N=C\c3ccc(OC)cc3)c3ccccc3)c[nH]c12.

What is the InChIKey of [(1S)-2-(7-ethyl-1H-indol-3-yl)-2-oxo-1-phenylethyl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate?

The InChIKey is VEXOYIQUNGCBMN-DDKUOGIBSA-N. The full InChI is InChI=1S/C28H26N2O5/c1-3-20-10-7-11-23-24(17-29-26(20)23)27(32)28(21-8-5-4-6-9-21)35-25(31)18-34-30-16-19-12-14-22(33-2)15-13-19/h4-17,28-29H,3,18H2,1-2H3/b30-16-/t28-/m0/s1.

What are the key properties of [(1S)-2-(7-ethyl-1H-indol-3-yl)-2-oxo-1-phenylethyl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate?

[(1S)-2-(7-ethyl-1H-indol-3-yl)-2-oxo-1-phenylethyl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate has a molecular weight of 470.53 g/mol, XLogP of 5.26, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-(7-ethyl-1H-indol-3-yl)-2-oxo-1-phenylethyl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate is sourced from PubChem (CID 25377470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).