N-(1-benzyl-5-bromo-2-hydroxyindol-3-yl)imino-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C24H18BrN3O4 — CID 4255048

About N-(1-benzyl-5-bromo-2-hydroxyindol-3-yl)imino-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-(1-benzyl-5-bromo-2-hydroxyindol-3-yl)imino-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 4255048) has the molecular formula C24H18BrN3O4 and a molecular weight of 492.33 g/mol. Its IUPAC name is N-(1-benzyl-5-bromo-2-hydroxyindol-3-yl)imino-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

• Compound Name: N-(1-benzyl-5-bromo-2-hydroxyindol-3-yl)imino-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• PubChem CID: 4255048
• Molecular Formula: C24H18BrN3O4
• Molecular Weight: 492.33 g/mol
• Exact Mass: 491.05
• IUPAC Name: N-(1-benzyl-5-bromo-2-hydroxyindol-3-yl)imino-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• SMILES: O=C(/N=N/c1c(O)n(Cc2ccccc2)c2ccc(Br)cc12)C1COc2ccccc2O1
• InChI: InChI=1S/C24H18BrN3O4/c25-16-10-11-18-17(12-16)22(24(30)28(18)13-15-6-2-1-3-7-15)26-27-23(29)21-14-31-19-8-4-5-9-20(19)32-21/h1-12,21,30H,13-14H2/b27-26+
• InChIKey: YAIFAYPMNSEPHZ-CYYJNZCTSA-N
• XLogP: 5.61
• TPSA: 85.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.33
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-(1-benzyl-5-bromo-2-hydroxyindol-3-yl)imino-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The IUPAC name of N-(1-benzyl-5-bromo-2-hydroxyindol-3-yl)imino-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 4255048) is N-(1-benzyl-5-bromo-2-hydroxyindol-3-yl)imino-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

What is the SMILES notation for N-(1-benzyl-5-bromo-2-hydroxyindol-3-yl)imino-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The canonical SMILES for N-(1-benzyl-5-bromo-2-hydroxyindol-3-yl)imino-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(/N=N/c1c(O)n(Cc2ccccc2)c2ccc(Br)cc12)C1COc2ccccc2O1.

What is the InChIKey of N-(1-benzyl-5-bromo-2-hydroxyindol-3-yl)imino-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The InChIKey is YAIFAYPMNSEPHZ-CYYJNZCTSA-N. The full InChI is InChI=1S/C24H18BrN3O4/c25-16-10-11-18-17(12-16)22(24(30)28(18)13-15-6-2-1-3-7-15)26-27-23(29)21-14-31-19-8-4-5-9-20(19)32-21/h1-12,21,30H,13-14H2/b27-26+.

What are the key properties of N-(1-benzyl-5-bromo-2-hydroxyindol-3-yl)imino-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

N-(1-benzyl-5-bromo-2-hydroxyindol-3-yl)imino-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 492.33 g/mol, XLogP of 5.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-benzyl-5-bromo-2-hydroxyindol-3-yl)imino-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 4255048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).