4-chloro-N-[1-[2-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide

C28H26ClFN4O2 — CID 4561907

About 4-chloro-N-[1-[2-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide

4-chloro-N-[1-[2-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide (PubChem CID 4561907) has the molecular formula C28H26ClFN4O2 and a molecular weight of 504.99 g/mol. Its IUPAC name is 4-chloro-N-[1-[2-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[1-[2-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
• PubChem CID: 4561907
• Molecular Formula: C28H26ClFN4O2
• Molecular Weight: 504.99 g/mol
• Exact Mass: 504.17
• IUPAC Name: 4-chloro-N-[1-[2-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
• SMILES: CC(C)C(NC(=O)c1ccc(Cl)cc1)C(=O)NN=Cc1cn(Cc2ccccc2F)c2ccccc12
• InChI: InChI=1S/C28H26ClFN4O2/c1-18(2)26(32-27(35)19-11-13-22(29)14-12-19)28(36)33-31-15-21-17-34(25-10-6-4-8-23(21)25)16-20-7-3-5-9-24(20)30/h3-15,17-18,26H,16H2,1-2H3,(H,32,35)(H,33,36)
• InChIKey: JBINPMVZZPJRHR-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 75.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.99
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
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-chloro-N-[1-[2-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide?

The IUPAC name of 4-chloro-N-[1-[2-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide (CID 4561907) is 4-chloro-N-[1-[2-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide.

What is the SMILES notation for 4-chloro-N-[1-[2-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide?

The canonical SMILES for 4-chloro-N-[1-[2-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide is CC(C)C(NC(=O)c1ccc(Cl)cc1)C(=O)NN=Cc1cn(Cc2ccccc2F)c2ccccc12.

What is the InChIKey of 4-chloro-N-[1-[2-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide?

The InChIKey is JBINPMVZZPJRHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClFN4O2/c1-18(2)26(32-27(35)19-11-13-22(29)14-12-19)28(36)33-31-15-21-17-34(25-10-6-4-8-23(21)25)16-20-7-3-5-9-24(20)30/h3-15,17-18,26H,16H2,1-2H3,(H,32,35)(H,33,36).

What are the key properties of 4-chloro-N-[1-[2-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide?

4-chloro-N-[1-[2-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide has a molecular weight of 504.99 g/mol, XLogP of 5.39, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[1-[2-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 4561907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).