3,5-dibromo-4-methoxy-N-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]benzamide

C25H21Br2N3O2 — CID 3734601

About 3,5-dibromo-4-methoxy-N-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]benzamide

3,5-dibromo-4-methoxy-N-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]benzamide (PubChem CID 3734601) has the molecular formula C25H21Br2N3O2 and a molecular weight of 555.27 g/mol. Its IUPAC name is 3,5-dibromo-4-methoxy-N-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]benzamide.

Molecular Properties

• Compound Name: 3,5-dibromo-4-methoxy-N-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]benzamide
• PubChem CID: 3734601
• Molecular Formula: C25H21Br2N3O2
• Molecular Weight: 555.27 g/mol
• Exact Mass: 553.00
• IUPAC Name: 3,5-dibromo-4-methoxy-N-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]benzamide
• SMILES: COc1c(Br)cc(C(=O)NN=Cc2cn(Cc3cccc(C)c3)c3ccccc23)cc1Br
• InChI: InChI=1S/C25H21Br2N3O2/c1-16-6-5-7-17(10-16)14-30-15-19(20-8-3-4-9-23(20)30)13-28-29-25(31)18-11-21(26)24(32-2)22(27)12-18/h3-13,15H,14H2,1-2H3,(H,29,31)
• InChIKey: KUEWOMRBOWNAIE-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 55.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.27
LogP ≤ 5	6.30
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 3,5-dibromo-4-methoxy-N-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]benzamide?

The IUPAC name of 3,5-dibromo-4-methoxy-N-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]benzamide (CID 3734601) is 3,5-dibromo-4-methoxy-N-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]benzamide.

What is the SMILES notation for 3,5-dibromo-4-methoxy-N-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]benzamide?

The canonical SMILES for 3,5-dibromo-4-methoxy-N-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]benzamide is COc1c(Br)cc(C(=O)NN=Cc2cn(Cc3cccc(C)c3)c3ccccc23)cc1Br.

What is the InChIKey of 3,5-dibromo-4-methoxy-N-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]benzamide?

The InChIKey is KUEWOMRBOWNAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Br2N3O2/c1-16-6-5-7-17(10-16)14-30-15-19(20-8-3-4-9-23(20)30)13-28-29-25(31)18-11-21(26)24(32-2)22(27)12-18/h3-13,15H,14H2,1-2H3,(H,29,31).

What are the key properties of 3,5-dibromo-4-methoxy-N-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]benzamide?

3,5-dibromo-4-methoxy-N-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]benzamide has a molecular weight of 555.27 g/mol, XLogP of 6.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dibromo-4-methoxy-N-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]benzamide is sourced from PubChem (CID 3734601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).