N-[1-[(2-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C24H18ClN3O4 — CID 4210172

About N-[1-[(2-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[1-[(2-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 4210172) has the molecular formula C24H18ClN3O4 and a molecular weight of 447.88 g/mol. Its IUPAC name is N-[1-[(2-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(2-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• PubChem CID: 4210172
• Molecular Formula: C24H18ClN3O4
• Molecular Weight: 447.88 g/mol
• Exact Mass: 447.10
• IUPAC Name: N-[1-[(2-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• SMILES: O=C(/N=N/c1c(O)n(Cc2ccccc2Cl)c2ccccc12)C1COc2ccccc2O1
• InChI: InChI=1S/C24H18ClN3O4/c25-17-9-3-1-7-15(17)13-28-18-10-4-2-8-16(18)22(24(28)30)26-27-23(29)21-14-31-19-11-5-6-12-20(19)32-21/h1-12,21,30H,13-14H2/b27-26+
• InChIKey: DSOXUCUVWIMIDG-CYYJNZCTSA-N
• XLogP: 5.50
• 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	447.88
LogP ≤ 5	5.50
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-[(2-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The IUPAC name of N-[1-[(2-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 4210172) is N-[1-[(2-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

What is the SMILES notation for N-[1-[(2-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The canonical SMILES for N-[1-[(2-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(/N=N/c1c(O)n(Cc2ccccc2Cl)c2ccccc12)C1COc2ccccc2O1.

What is the InChIKey of N-[1-[(2-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The InChIKey is DSOXUCUVWIMIDG-CYYJNZCTSA-N. The full InChI is InChI=1S/C24H18ClN3O4/c25-17-9-3-1-7-15(17)13-28-18-10-4-2-8-16(18)22(24(28)30)26-27-23(29)21-14-31-19-11-5-6-12-20(19)32-21/h1-12,21,30H,13-14H2/b27-26+.

What are the key properties of N-[1-[(2-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

N-[1-[(2-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 447.88 g/mol, XLogP of 5.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 4210172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).