N-[(Z)-(1-benzylindol-3-yl)methylideneamino]-2-(2,4-dibromo-3-methyl-6-propan-2-ylphenoxy)acetamide

C28H27Br2N3O2 — CID 6262375

About N-[(Z)-(1-benzylindol-3-yl)methylideneamino]-2-(2,4-dibromo-3-methyl-6-propan-2-ylphenoxy)acetamide

N-[(Z)-(1-benzylindol-3-yl)methylideneamino]-2-(2,4-dibromo-3-methyl-6-propan-2-ylphenoxy)acetamide (PubChem CID 6262375) has the molecular formula C28H27Br2N3O2 and a molecular weight of 597.35 g/mol. Its IUPAC name is N-[(Z)-(1-benzylindol-3-yl)methylideneamino]-2-(2,4-dibromo-3-methyl-6-propan-2-ylphenoxy)acetamide.

Molecular Properties

• Compound Name: N-[(Z)-(1-benzylindol-3-yl)methylideneamino]-2-(2,4-dibromo-3-methyl-6-propan-2-ylphenoxy)acetamide
• PubChem CID: 6262375
• Molecular Formula: C28H27Br2N3O2
• Molecular Weight: 597.35 g/mol
• Exact Mass: 595.05
• IUPAC Name: N-[(Z)-(1-benzylindol-3-yl)methylideneamino]-2-(2,4-dibromo-3-methyl-6-propan-2-ylphenoxy)acetamide
• SMILES: Cc1c(Br)cc(C(C)C)c(OCC(=O)N/N=C\c2cn(Cc3ccccc3)c3ccccc23)c1Br
• InChI: InChI=1S/C28H27Br2N3O2/c1-18(2)23-13-24(29)19(3)27(30)28(23)35-17-26(34)32-31-14-21-16-33(15-20-9-5-4-6-10-20)25-12-8-7-11-22(21)25/h4-14,16,18H,15,17H2,1-3H3,(H,32,34)/b31-14-
• InChIKey: NOHGVOBSGVBRAI-AQLQTECXSA-N
• XLogP: 7.18
• TPSA: 55.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.35
LogP ≤ 5	7.18
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-[(Z)-(1-benzylindol-3-yl)methylideneamino]-2-(2,4-dibromo-3-methyl-6-propan-2-ylphenoxy)acetamide?

The IUPAC name of N-[(Z)-(1-benzylindol-3-yl)methylideneamino]-2-(2,4-dibromo-3-methyl-6-propan-2-ylphenoxy)acetamide (CID 6262375) is N-[(Z)-(1-benzylindol-3-yl)methylideneamino]-2-(2,4-dibromo-3-methyl-6-propan-2-ylphenoxy)acetamide.

What is the SMILES notation for N-[(Z)-(1-benzylindol-3-yl)methylideneamino]-2-(2,4-dibromo-3-methyl-6-propan-2-ylphenoxy)acetamide?

The canonical SMILES for N-[(Z)-(1-benzylindol-3-yl)methylideneamino]-2-(2,4-dibromo-3-methyl-6-propan-2-ylphenoxy)acetamide is Cc1c(Br)cc(C(C)C)c(OCC(=O)N/N=C\c2cn(Cc3ccccc3)c3ccccc23)c1Br.

What is the InChIKey of N-[(Z)-(1-benzylindol-3-yl)methylideneamino]-2-(2,4-dibromo-3-methyl-6-propan-2-ylphenoxy)acetamide?

The InChIKey is NOHGVOBSGVBRAI-AQLQTECXSA-N. The full InChI is InChI=1S/C28H27Br2N3O2/c1-18(2)23-13-24(29)19(3)27(30)28(23)35-17-26(34)32-31-14-21-16-33(15-20-9-5-4-6-10-20)25-12-8-7-11-22(21)25/h4-14,16,18H,15,17H2,1-3H3,(H,32,34)/b31-14-.

What are the key properties of N-[(Z)-(1-benzylindol-3-yl)methylideneamino]-2-(2,4-dibromo-3-methyl-6-propan-2-ylphenoxy)acetamide?

N-[(Z)-(1-benzylindol-3-yl)methylideneamino]-2-(2,4-dibromo-3-methyl-6-propan-2-ylphenoxy)acetamide has a molecular weight of 597.35 g/mol, XLogP of 7.18, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-(1-benzylindol-3-yl)methylideneamino]-2-(2,4-dibromo-3-methyl-6-propan-2-ylphenoxy)acetamide is sourced from PubChem (CID 6262375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).