N-[(7-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]-2-(2-methyl-5-propan-2-ylphenoxy)acetamide

C21H22BrN3O3 — CID 1381525

About N-[(7-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]-2-(2-methyl-5-propan-2-ylphenoxy)acetamide

N-[(7-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]-2-(2-methyl-5-propan-2-ylphenoxy)acetamide (PubChem CID 1381525) has the molecular formula C21H22BrN3O3 and a molecular weight of 444.33 g/mol. Its IUPAC name is N-[(7-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]-2-(2-methyl-5-propan-2-ylphenoxy)acetamide.

Molecular Properties

• Compound Name: N-[(7-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]-2-(2-methyl-5-propan-2-ylphenoxy)acetamide
• PubChem CID: 1381525
• Molecular Formula: C21H22BrN3O3
• Molecular Weight: 444.33 g/mol
• Exact Mass: 443.08
• IUPAC Name: N-[(7-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]-2-(2-methyl-5-propan-2-ylphenoxy)acetamide
• SMILES: Cc1cc(Br)c2[nH]c(O)c(/N=N/C(=O)COc3cc(C(C)C)ccc3C)c2c1
• InChI: InChI=1S/C21H22BrN3O3/c1-11(2)14-6-5-13(4)17(9-14)28-10-18(26)24-25-20-15-7-12(3)8-16(22)19(15)23-21(20)27/h5-9,11,23,27H,10H2,1-4H3/b25-24+
• InChIKey: MOGKTVWUAILWLS-OCOZRVBESA-N
• XLogP: 6.07
• TPSA: 87.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.33
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(7-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]-2-(2-methyl-5-propan-2-ylphenoxy)acetamide?

The IUPAC name of N-[(7-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]-2-(2-methyl-5-propan-2-ylphenoxy)acetamide (CID 1381525) is N-[(7-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]-2-(2-methyl-5-propan-2-ylphenoxy)acetamide.

What is the SMILES notation for N-[(7-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]-2-(2-methyl-5-propan-2-ylphenoxy)acetamide?

The canonical SMILES for N-[(7-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]-2-(2-methyl-5-propan-2-ylphenoxy)acetamide is Cc1cc(Br)c2[nH]c(O)c(/N=N/C(=O)COc3cc(C(C)C)ccc3C)c2c1.

What is the InChIKey of N-[(7-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]-2-(2-methyl-5-propan-2-ylphenoxy)acetamide?

The InChIKey is MOGKTVWUAILWLS-OCOZRVBESA-N. The full InChI is InChI=1S/C21H22BrN3O3/c1-11(2)14-6-5-13(4)17(9-14)28-10-18(26)24-25-20-15-7-12(3)8-16(22)19(15)23-21(20)27/h5-9,11,23,27H,10H2,1-4H3/b25-24+.

What are the key properties of N-[(7-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]-2-(2-methyl-5-propan-2-ylphenoxy)acetamide?

N-[(7-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]-2-(2-methyl-5-propan-2-ylphenoxy)acetamide has a molecular weight of 444.33 g/mol, XLogP of 6.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(7-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]-2-(2-methyl-5-propan-2-ylphenoxy)acetamide is sourced from PubChem (CID 1381525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).