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

C28H25Cl2FN4O2 — CID 6080267

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

2,4-dichloro-N-[1-[(2Z)-2-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide (PubChem CID 6080267) has the molecular formula C28H25Cl2FN4O2 and a molecular weight of 539.44 g/mol. Its IUPAC name is 2,4-dichloro-N-[1-[(2Z)-2-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

• Compound Name: 2,4-dichloro-N-[1-[(2Z)-2-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
• PubChem CID: 6080267
• Molecular Formula: C28H25Cl2FN4O2
• Molecular Weight: 539.44 g/mol
• Exact Mass: 538.13
• IUPAC Name: 2,4-dichloro-N-[1-[(2Z)-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)cc1Cl)C(=O)N/N=C\c1cn(Cc2ccccc2F)c2ccccc12
• InChI: InChI=1S/C28H25Cl2FN4O2/c1-17(2)26(33-27(36)22-12-11-20(29)13-23(22)30)28(37)34-32-14-19-16-35(25-10-6-4-8-21(19)25)15-18-7-3-5-9-24(18)31/h3-14,16-17,26H,15H2,1-2H3,(H,33,36)(H,34,37)/b32-14-
• InChIKey: ALQAKWPKUBOGPL-LPEPFOFCSA-N
• XLogP: 6.04
• TPSA: 75.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.44
LogP ≤ 5	6.04
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 2,4-dichloro-N-[1-[(2Z)-2-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide?

The IUPAC name of 2,4-dichloro-N-[1-[(2Z)-2-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide (CID 6080267) is 2,4-dichloro-N-[1-[(2Z)-2-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide.

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

The canonical SMILES for 2,4-dichloro-N-[1-[(2Z)-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)cc1Cl)C(=O)N/N=C\c1cn(Cc2ccccc2F)c2ccccc12.

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

The InChIKey is ALQAKWPKUBOGPL-LPEPFOFCSA-N. The full InChI is InChI=1S/C28H25Cl2FN4O2/c1-17(2)26(33-27(36)22-12-11-20(29)13-23(22)30)28(37)34-32-14-19-16-35(25-10-6-4-8-21(19)25)15-18-7-3-5-9-24(18)31/h3-14,16-17,26H,15H2,1-2H3,(H,33,36)(H,34,37)/b32-14-.

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

2,4-dichloro-N-[1-[(2Z)-2-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide has a molecular weight of 539.44 g/mol, XLogP of 6.04, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dichloro-N-[1-[(2Z)-2-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 6080267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).