N-[(E)-(1-methylindol-3-yl)methylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide

C26H33N3O2 — CID 46501967

About N-[(E)-(1-methylindol-3-yl)methylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide

N-[(E)-(1-methylindol-3-yl)methylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide (PubChem CID 46501967) has the molecular formula C26H33N3O2 and a molecular weight of 419.57 g/mol. Its IUPAC name is N-[(E)-(1-methylindol-3-yl)methylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide.

Molecular Properties

• Compound Name: N-[(E)-(1-methylindol-3-yl)methylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
• PubChem CID: 46501967
• Molecular Formula: C26H33N3O2
• Molecular Weight: 419.57 g/mol
• Exact Mass: 419.26
• IUPAC Name: N-[(E)-(1-methylindol-3-yl)methylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
• SMILES: Cn1cc(/C=N/NC(=O)COc2ccc(C(C)(C)CC(C)(C)C)cc2)c2ccccc21
• InChI: InChI=1S/C26H33N3O2/c1-25(2,3)18-26(4,5)20-11-13-21(14-12-20)31-17-24(30)28-27-15-19-16-29(6)23-10-8-7-9-22(19)23/h7-16H,17-18H2,1-6H3,(H,28,30)/b27-15+
• InChIKey: SYZQHULPXYMVKH-JFLMPSFJSA-N
• XLogP: 5.42
• TPSA: 55.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.57
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 N-[(E)-(1-methylindol-3-yl)methylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide?

The IUPAC name of N-[(E)-(1-methylindol-3-yl)methylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide (CID 46501967) is N-[(E)-(1-methylindol-3-yl)methylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide.

What is the SMILES notation for N-[(E)-(1-methylindol-3-yl)methylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide?

The canonical SMILES for N-[(E)-(1-methylindol-3-yl)methylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide is Cn1cc(/C=N/NC(=O)COc2ccc(C(C)(C)CC(C)(C)C)cc2)c2ccccc21.

What is the InChIKey of N-[(E)-(1-methylindol-3-yl)methylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide?

The InChIKey is SYZQHULPXYMVKH-JFLMPSFJSA-N. The full InChI is InChI=1S/C26H33N3O2/c1-25(2,3)18-26(4,5)20-11-13-21(14-12-20)31-17-24(30)28-27-15-19-16-29(6)23-10-8-7-9-22(19)23/h7-16H,17-18H2,1-6H3,(H,28,30)/b27-15+.

What are the key properties of N-[(E)-(1-methylindol-3-yl)methylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide?

N-[(E)-(1-methylindol-3-yl)methylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide has a molecular weight of 419.57 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-(1-methylindol-3-yl)methylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide is sourced from PubChem (CID 46501967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).