[(E)-1-[1-ethyl-5-(2-methyl-2-morpholin-4-ylpropanoyl)indol-3-yl]oct-7-enylideneamino] benzoate

C33H41N3O4 — CID 162463492

About [(E)-1-[1-ethyl-5-(2-methyl-2-morpholin-4-ylpropanoyl)indol-3-yl]oct-7-enylideneamino] benzoate

[(E)-1-[1-ethyl-5-(2-methyl-2-morpholin-4-ylpropanoyl)indol-3-yl]oct-7-enylideneamino] benzoate (PubChem CID 162463492) has the molecular formula C33H41N3O4 and a molecular weight of 543.71 g/mol. Its IUPAC name is [(E)-1-[1-ethyl-5-(2-methyl-2-morpholin-4-ylpropanoyl)indol-3-yl]oct-7-enylideneamino] benzoate.

Molecular Properties

• Compound Name: [(E)-1-[1-ethyl-5-(2-methyl-2-morpholin-4-ylpropanoyl)indol-3-yl]oct-7-enylideneamino] benzoate
• PubChem CID: 162463492
• Molecular Formula: C33H41N3O4
• Molecular Weight: 543.71 g/mol
• Exact Mass: 543.31
• IUPAC Name: [(E)-1-[1-ethyl-5-(2-methyl-2-morpholin-4-ylpropanoyl)indol-3-yl]oct-7-enylideneamino] benzoate
• SMILES: C=CCCCCC/C(=N\OC(=O)c1ccccc1)c1cn(CC)c2ccc(C(=O)C(C)(C)N3CCOCC3)cc12
• InChI: InChI=1S/C33H41N3O4/c1-5-7-8-9-13-16-29(34-40-32(38)25-14-11-10-12-15-25)28-24-35(6-2)30-18-17-26(23-27(28)30)31(37)33(3,4)36-19-21-39-22-20-36/h5,10-12,14-15,17-18,23-24H,1,6-9,13,16,19-22H2,2-4H3/b34-29+
• InChIKey: LGOUHNYRILPRJZ-RIHQVDFKSA-N
• XLogP: 6.65
• TPSA: 73.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.71
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E)-1-[1-ethyl-5-(2-methyl-2-morpholin-4-ylpropanoyl)indol-3-yl]oct-7-enylideneamino] benzoate?

The IUPAC name of [(E)-1-[1-ethyl-5-(2-methyl-2-morpholin-4-ylpropanoyl)indol-3-yl]oct-7-enylideneamino] benzoate (CID 162463492) is [(E)-1-[1-ethyl-5-(2-methyl-2-morpholin-4-ylpropanoyl)indol-3-yl]oct-7-enylideneamino] benzoate.

What is the SMILES notation for [(E)-1-[1-ethyl-5-(2-methyl-2-morpholin-4-ylpropanoyl)indol-3-yl]oct-7-enylideneamino] benzoate?

The canonical SMILES for [(E)-1-[1-ethyl-5-(2-methyl-2-morpholin-4-ylpropanoyl)indol-3-yl]oct-7-enylideneamino] benzoate is C=CCCCCC/C(=N\OC(=O)c1ccccc1)c1cn(CC)c2ccc(C(=O)C(C)(C)N3CCOCC3)cc12.

What is the InChIKey of [(E)-1-[1-ethyl-5-(2-methyl-2-morpholin-4-ylpropanoyl)indol-3-yl]oct-7-enylideneamino] benzoate?

The InChIKey is LGOUHNYRILPRJZ-RIHQVDFKSA-N. The full InChI is InChI=1S/C33H41N3O4/c1-5-7-8-9-13-16-29(34-40-32(38)25-14-11-10-12-15-25)28-24-35(6-2)30-18-17-26(23-27(28)30)31(37)33(3,4)36-19-21-39-22-20-36/h5,10-12,14-15,17-18,23-24H,1,6-9,13,16,19-22H2,2-4H3/b34-29+.

What are the key properties of [(E)-1-[1-ethyl-5-(2-methyl-2-morpholin-4-ylpropanoyl)indol-3-yl]oct-7-enylideneamino] benzoate?

[(E)-1-[1-ethyl-5-(2-methyl-2-morpholin-4-ylpropanoyl)indol-3-yl]oct-7-enylideneamino] benzoate has a molecular weight of 543.71 g/mol, XLogP of 6.65, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-1-[1-ethyl-5-(2-methyl-2-morpholin-4-ylpropanoyl)indol-3-yl]oct-7-enylideneamino] benzoate is sourced from PubChem (CID 162463492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).