4-bromo-N-[(E)-[3-methyl-2-(2-methyl-2,3-dihydroindole-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide

C26H24BrN3O3 — CID 19155934

About 4-bromo-N-[(E)-[3-methyl-2-(2-methyl-2,3-dihydroindole-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide

4-bromo-N-[(E)-[3-methyl-2-(2-methyl-2,3-dihydroindole-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide (PubChem CID 19155934) has the molecular formula C26H24BrN3O3 and a molecular weight of 506.40 g/mol. Its IUPAC name is 4-bromo-N-[(E)-[3-methyl-2-(2-methyl-2,3-dihydroindole-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide.

Molecular Properties

• Compound Name: 4-bromo-N-[(E)-[3-methyl-2-(2-methyl-2,3-dihydroindole-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
• PubChem CID: 19155934
• Molecular Formula: C26H24BrN3O3
• Molecular Weight: 506.40 g/mol
• Exact Mass: 505.10
• IUPAC Name: 4-bromo-N-[(E)-[3-methyl-2-(2-methyl-2,3-dihydroindole-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
• SMILES: Cc1c(C(=O)N2c3ccccc3CC2C)oc2c1/C(=N/NC(=O)c1ccc(Br)cc1)CCC2
• InChI: InChI=1S/C26H24BrN3O3/c1-15-14-18-6-3-4-8-21(18)30(15)26(32)24-16(2)23-20(7-5-9-22(23)33-24)28-29-25(31)17-10-12-19(27)13-11-17/h3-4,6,8,10-13,15H,5,7,9,14H2,1-2H3,(H,29,31)/b28-20+
• InChIKey: WLNGKZHIBBMMAL-VFCFBJKWSA-N
• XLogP: 5.41
• TPSA: 74.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.40
LogP ≤ 5	5.41
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 4-bromo-N-[(E)-[3-methyl-2-(2-methyl-2,3-dihydroindole-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide?

The IUPAC name of 4-bromo-N-[(E)-[3-methyl-2-(2-methyl-2,3-dihydroindole-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide (CID 19155934) is 4-bromo-N-[(E)-[3-methyl-2-(2-methyl-2,3-dihydroindole-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide.

What is the SMILES notation for 4-bromo-N-[(E)-[3-methyl-2-(2-methyl-2,3-dihydroindole-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide?

The canonical SMILES for 4-bromo-N-[(E)-[3-methyl-2-(2-methyl-2,3-dihydroindole-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide is Cc1c(C(=O)N2c3ccccc3CC2C)oc2c1/C(=N/NC(=O)c1ccc(Br)cc1)CCC2.

What is the InChIKey of 4-bromo-N-[(E)-[3-methyl-2-(2-methyl-2,3-dihydroindole-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide?

The InChIKey is WLNGKZHIBBMMAL-VFCFBJKWSA-N. The full InChI is InChI=1S/C26H24BrN3O3/c1-15-14-18-6-3-4-8-21(18)30(15)26(32)24-16(2)23-20(7-5-9-22(23)33-24)28-29-25(31)17-10-12-19(27)13-11-17/h3-4,6,8,10-13,15H,5,7,9,14H2,1-2H3,(H,29,31)/b28-20+.

What are the key properties of 4-bromo-N-[(E)-[3-methyl-2-(2-methyl-2,3-dihydroindole-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide?

4-bromo-N-[(E)-[3-methyl-2-(2-methyl-2,3-dihydroindole-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide has a molecular weight of 506.40 g/mol, XLogP of 5.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-N-[(E)-[3-methyl-2-(2-methyl-2,3-dihydroindole-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide is sourced from PubChem (CID 19155934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).