N-[(E)-(1-benzylindol-3-yl)methylideneamino]-2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetamide

C28H28BrN3O2 — CID 19190814

About N-[(E)-(1-benzylindol-3-yl)methylideneamino]-2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetamide

N-[(E)-(1-benzylindol-3-yl)methylideneamino]-2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetamide (PubChem CID 19190814) has the molecular formula C28H28BrN3O2 and a molecular weight of 518.46 g/mol. Its IUPAC name is N-[(E)-(1-benzylindol-3-yl)methylideneamino]-2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetamide.

Molecular Properties

• Compound Name: N-[(E)-(1-benzylindol-3-yl)methylideneamino]-2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetamide
• PubChem CID: 19190814
• Molecular Formula: C28H28BrN3O2
• Molecular Weight: 518.46 g/mol
• Exact Mass: 517.14
• IUPAC Name: N-[(E)-(1-benzylindol-3-yl)methylideneamino]-2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetamide
• SMILES: Cc1cc(OCC(=O)N/N=C/c2cn(Cc3ccccc3)c3ccccc23)c(C(C)C)cc1Br
• InChI: InChI=1S/C28H28BrN3O2/c1-19(2)24-14-25(29)20(3)13-27(24)34-18-28(33)31-30-15-22-17-32(16-21-9-5-4-6-10-21)26-12-8-7-11-23(22)26/h4-15,17,19H,16,18H2,1-3H3,(H,31,33)/b30-15+
• InChIKey: PYVUIMIQUMAGLV-FJEPWZHXSA-N
• XLogP: 6.41
• TPSA: 55.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.46
LogP ≤ 5	6.41
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-benzylindol-3-yl)methylideneamino]-2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetamide?

The IUPAC name of N-[(E)-(1-benzylindol-3-yl)methylideneamino]-2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetamide (CID 19190814) is N-[(E)-(1-benzylindol-3-yl)methylideneamino]-2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetamide.

What is the SMILES notation for N-[(E)-(1-benzylindol-3-yl)methylideneamino]-2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetamide?

The canonical SMILES for N-[(E)-(1-benzylindol-3-yl)methylideneamino]-2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetamide is Cc1cc(OCC(=O)N/N=C/c2cn(Cc3ccccc3)c3ccccc23)c(C(C)C)cc1Br.

What is the InChIKey of N-[(E)-(1-benzylindol-3-yl)methylideneamino]-2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetamide?

The InChIKey is PYVUIMIQUMAGLV-FJEPWZHXSA-N. The full InChI is InChI=1S/C28H28BrN3O2/c1-19(2)24-14-25(29)20(3)13-27(24)34-18-28(33)31-30-15-22-17-32(16-21-9-5-4-6-10-21)26-12-8-7-11-23(22)26/h4-15,17,19H,16,18H2,1-3H3,(H,31,33)/b30-15+.

What are the key properties of N-[(E)-(1-benzylindol-3-yl)methylideneamino]-2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetamide?

N-[(E)-(1-benzylindol-3-yl)methylideneamino]-2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetamide has a molecular weight of 518.46 g/mol, XLogP of 6.41, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-(1-benzylindol-3-yl)methylideneamino]-2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetamide is sourced from PubChem (CID 19190814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).