[2-[[[3-(2-chlorophenyl)-7-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate

C30H19ClFN3O5 — CID 126401445

About [2-[[[3-(2-chlorophenyl)-7-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate

[2-[[[3-(2-chlorophenyl)-7-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate (PubChem CID 126401445) has the molecular formula C30H19ClFN3O5 and a molecular weight of 555.95 g/mol. Its IUPAC name is [2-[[[3-(2-chlorophenyl)-7-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

• Compound Name: [2-[[[3-(2-chlorophenyl)-7-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
• PubChem CID: 126401445
• Molecular Formula: C30H19ClFN3O5
• Molecular Weight: 555.95 g/mol
• Exact Mass: 555.10
• IUPAC Name: [2-[[[3-(2-chlorophenyl)-7-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
• SMILES: O=C(Oc1ccccc1C=NNC(=O)c1[nH]c2c(F)cccc2c1-c1ccccc1Cl)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C30H19ClFN3O5/c31-21-9-3-2-7-19(21)26-20-8-5-10-22(32)27(20)34-28(26)29(36)35-33-15-18-6-1-4-11-23(18)40-30(37)17-12-13-24-25(14-17)39-16-38-24/h1-15,34H,16H2,(H,35,36)
• InChIKey: CRULKXZMIGEFHT-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 102.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.95
LogP ≤ 5	6.34
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-[[[3-(2-chlorophenyl)-7-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate?

The IUPAC name of [2-[[[3-(2-chlorophenyl)-7-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate (CID 126401445) is [2-[[[3-(2-chlorophenyl)-7-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate.

What is the SMILES notation for [2-[[[3-(2-chlorophenyl)-7-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate?

The canonical SMILES for [2-[[[3-(2-chlorophenyl)-7-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate is O=C(Oc1ccccc1C=NNC(=O)c1[nH]c2c(F)cccc2c1-c1ccccc1Cl)c1ccc2c(c1)OCO2.

What is the InChIKey of [2-[[[3-(2-chlorophenyl)-7-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate?

The InChIKey is CRULKXZMIGEFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19ClFN3O5/c31-21-9-3-2-7-19(21)26-20-8-5-10-22(32)27(20)34-28(26)29(36)35-33-15-18-6-1-4-11-23(18)40-30(37)17-12-13-24-25(14-17)39-16-38-24/h1-15,34H,16H2,(H,35,36).

What are the key properties of [2-[[[3-(2-chlorophenyl)-7-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate?

[2-[[[3-(2-chlorophenyl)-7-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate has a molecular weight of 555.95 g/mol, XLogP of 6.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[[3-(2-chlorophenyl)-7-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 126401445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).