3-chloro-N-[2-oxo-2-[2-[(2-phenyl-1H-indol-3-yl)methylidene]hydrazinyl]ethyl]-5-(trifluoromethyl)benzamide

C25H18ClF3N4O2 — CID 137047797

About 3-chloro-N-[2-oxo-2-[2-[(2-phenyl-1H-indol-3-yl)methylidene]hydrazinyl]ethyl]-5-(trifluoromethyl)benzamide

3-chloro-N-[2-oxo-2-[2-[(2-phenyl-1H-indol-3-yl)methylidene]hydrazinyl]ethyl]-5-(trifluoromethyl)benzamide (PubChem CID 137047797) has the molecular formula C25H18ClF3N4O2 and a molecular weight of 498.89 g/mol. Its IUPAC name is 3-chloro-N-[2-oxo-2-[2-[(2-phenyl-1H-indol-3-yl)methylidene]hydrazinyl]ethyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 3-chloro-N-[2-oxo-2-[2-[(2-phenyl-1H-indol-3-yl)methylidene]hydrazinyl]ethyl]-5-(trifluoromethyl)benzamide
• PubChem CID: 137047797
• Molecular Formula: C25H18ClF3N4O2
• Molecular Weight: 498.89 g/mol
• Exact Mass: 498.11
• IUPAC Name: 3-chloro-N-[2-oxo-2-[2-[(2-phenyl-1H-indol-3-yl)methylidene]hydrazinyl]ethyl]-5-(trifluoromethyl)benzamide
• SMILES: O=C(CNC(=O)c1cc(Cl)cc(C(F)(F)F)c1)NN=Cc1c(-c2ccccc2)[nH]c2ccccc12
• InChI: InChI=1S/C25H18ClF3N4O2/c26-18-11-16(10-17(12-18)25(27,28)29)24(35)30-14-22(34)33-31-13-20-19-8-4-5-9-21(19)32-23(20)15-6-2-1-3-7-15/h1-13,32H,14H2,(H,30,35)(H,33,34)
• InChIKey: WQMOZRKLFZLFJX-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 86.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.89
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

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-chloro-N-[2-oxo-2-[2-[(2-phenyl-1H-indol-3-yl)methylidene]hydrazinyl]ethyl]-5-(trifluoromethyl)benzamide?

The IUPAC name of 3-chloro-N-[2-oxo-2-[2-[(2-phenyl-1H-indol-3-yl)methylidene]hydrazinyl]ethyl]-5-(trifluoromethyl)benzamide (CID 137047797) is 3-chloro-N-[2-oxo-2-[2-[(2-phenyl-1H-indol-3-yl)methylidene]hydrazinyl]ethyl]-5-(trifluoromethyl)benzamide.

What is the SMILES notation for 3-chloro-N-[2-oxo-2-[2-[(2-phenyl-1H-indol-3-yl)methylidene]hydrazinyl]ethyl]-5-(trifluoromethyl)benzamide?

The canonical SMILES for 3-chloro-N-[2-oxo-2-[2-[(2-phenyl-1H-indol-3-yl)methylidene]hydrazinyl]ethyl]-5-(trifluoromethyl)benzamide is O=C(CNC(=O)c1cc(Cl)cc(C(F)(F)F)c1)NN=Cc1c(-c2ccccc2)[nH]c2ccccc12.

What is the InChIKey of 3-chloro-N-[2-oxo-2-[2-[(2-phenyl-1H-indol-3-yl)methylidene]hydrazinyl]ethyl]-5-(trifluoromethyl)benzamide?

The InChIKey is WQMOZRKLFZLFJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClF3N4O2/c26-18-11-16(10-17(12-18)25(27,28)29)24(35)30-14-22(34)33-31-13-20-19-8-4-5-9-21(19)32-23(20)15-6-2-1-3-7-15/h1-13,32H,14H2,(H,30,35)(H,33,34).

What are the key properties of 3-chloro-N-[2-oxo-2-[2-[(2-phenyl-1H-indol-3-yl)methylidene]hydrazinyl]ethyl]-5-(trifluoromethyl)benzamide?

3-chloro-N-[2-oxo-2-[2-[(2-phenyl-1H-indol-3-yl)methylidene]hydrazinyl]ethyl]-5-(trifluoromethyl)benzamide has a molecular weight of 498.89 g/mol, XLogP of 5.39, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[2-oxo-2-[2-[(2-phenyl-1H-indol-3-yl)methylidene]hydrazinyl]ethyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 137047797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).