[2-[[(5-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate

C30H19ClF3N3O3 — CID 126403643

About [2-[[(5-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate

[2-[[(5-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate (PubChem CID 126403643) has the molecular formula C30H19ClF3N3O3 and a molecular weight of 561.95 g/mol. Its IUPAC name is [2-[[(5-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate.

Molecular Properties

• Compound Name: [2-[[(5-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate
• PubChem CID: 126403643
• Molecular Formula: C30H19ClF3N3O3
• Molecular Weight: 561.95 g/mol
• Exact Mass: 561.11
• IUPAC Name: [2-[[(5-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate
• SMILES: O=C(Oc1ccccc1C=NNC(=O)c1[nH]c2ccc(Cl)cc2c1-c1ccccc1)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C30H19ClF3N3O3/c31-22-13-14-24-23(16-22)26(18-7-2-1-3-8-18)27(36-24)28(38)37-35-17-20-9-4-5-12-25(20)40-29(39)19-10-6-11-21(15-19)30(32,33)34/h1-17,36H,(H,37,38)
• InChIKey: XTNVFXRTEVCVIV-UHFFFAOYSA-N
• XLogP: 7.49
• TPSA: 83.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.95
LogP ≤ 5	7.49
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[(5-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate?

The IUPAC name of [2-[[(5-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate (CID 126403643) is [2-[[(5-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate.

What is the SMILES notation for [2-[[(5-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate?

The canonical SMILES for [2-[[(5-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate is O=C(Oc1ccccc1C=NNC(=O)c1[nH]c2ccc(Cl)cc2c1-c1ccccc1)c1cccc(C(F)(F)F)c1.

What is the InChIKey of [2-[[(5-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate?

The InChIKey is XTNVFXRTEVCVIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19ClF3N3O3/c31-22-13-14-24-23(16-22)26(18-7-2-1-3-8-18)27(36-24)28(38)37-35-17-20-9-4-5-12-25(20)40-29(39)19-10-6-11-21(15-19)30(32,33)34/h1-17,36H,(H,37,38).

What are the key properties of [2-[[(5-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate?

[2-[[(5-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate has a molecular weight of 561.95 g/mol, XLogP of 7.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(5-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate is sourced from PubChem (CID 126403643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).