[2-[[(5-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate

C30H20FN3O5 — CID 126401638

About [2-[[(5-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate

[2-[[(5-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate (PubChem CID 126401638) has the molecular formula C30H20FN3O5 and a molecular weight of 521.50 g/mol. Its IUPAC name is [2-[[(5-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

• Compound Name: [2-[[(5-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
• PubChem CID: 126401638
• Molecular Formula: C30H20FN3O5
• Molecular Weight: 521.50 g/mol
• Exact Mass: 521.14
• IUPAC Name: [2-[[(5-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
• SMILES: O=C(Oc1ccccc1C=NNC(=O)c1[nH]c2ccc(F)cc2c1-c1ccccc1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C30H20FN3O5/c31-21-11-12-23-22(15-21)27(18-6-2-1-3-7-18)28(33-23)29(35)34-32-16-20-8-4-5-9-24(20)39-30(36)19-10-13-25-26(14-19)38-17-37-25/h1-16,33H,17H2,(H,34,35)
• InChIKey: GCAFQUDVVYYMIP-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 102.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.50
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate?

The IUPAC name of [2-[[(5-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate (CID 126401638) is [2-[[(5-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate.

What is the SMILES notation for [2-[[(5-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate?

The canonical SMILES for [2-[[(5-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate is O=C(Oc1ccccc1C=NNC(=O)c1[nH]c2ccc(F)cc2c1-c1ccccc1)c1ccc2c(c1)OCO2.

What is the InChIKey of [2-[[(5-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate?

The InChIKey is GCAFQUDVVYYMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20FN3O5/c31-21-11-12-23-22(15-21)27(18-6-2-1-3-7-18)28(33-23)29(35)34-32-16-20-8-4-5-9-24(20)39-30(36)19-10-13-25-26(14-19)38-17-37-25/h1-16,33H,17H2,(H,34,35).

What are the key properties of [2-[[(5-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate?

[2-[[(5-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate has a molecular weight of 521.50 g/mol, XLogP of 5.69, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(5-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 126401638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).