[4-[[[3-(2-chlorophenyl)-7-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 1,3-benzodioxole-5-carboxylate

C31H21ClFN3O6 — CID 126401379

About [4-[[[3-(2-chlorophenyl)-7-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 1,3-benzodioxole-5-carboxylate

[4-[[[3-(2-chlorophenyl)-7-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 1,3-benzodioxole-5-carboxylate (PubChem CID 126401379) has the molecular formula C31H21ClFN3O6 and a molecular weight of 585.98 g/mol. Its IUPAC name is [4-[[[3-(2-chlorophenyl)-7-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

• Compound Name: [4-[[[3-(2-chlorophenyl)-7-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 1,3-benzodioxole-5-carboxylate
• PubChem CID: 126401379
• Molecular Formula: C31H21ClFN3O6
• Molecular Weight: 585.98 g/mol
• Exact Mass: 585.11
• IUPAC Name: [4-[[[3-(2-chlorophenyl)-7-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 1,3-benzodioxole-5-carboxylate
• SMILES: COc1cc(C=NNC(=O)c2[nH]c3c(F)cccc3c2-c2ccccc2Cl)ccc1OC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C31H21ClFN3O6/c1-39-25-13-17(9-11-24(25)42-31(38)18-10-12-23-26(14-18)41-16-40-23)15-34-36-30(37)29-27(19-5-2-3-7-21(19)32)20-6-4-8-22(33)28(20)35-29/h2-15,35H,16H2,1H3,(H,36,37)
• InChIKey: BTEZYFJFLURWDZ-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 111.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.98
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 [4-[[[3-(2-chlorophenyl)-7-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 1,3-benzodioxole-5-carboxylate?

The IUPAC name of [4-[[[3-(2-chlorophenyl)-7-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 1,3-benzodioxole-5-carboxylate (CID 126401379) is [4-[[[3-(2-chlorophenyl)-7-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 1,3-benzodioxole-5-carboxylate.

What is the SMILES notation for [4-[[[3-(2-chlorophenyl)-7-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 1,3-benzodioxole-5-carboxylate?

The canonical SMILES for [4-[[[3-(2-chlorophenyl)-7-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 1,3-benzodioxole-5-carboxylate is COc1cc(C=NNC(=O)c2[nH]c3c(F)cccc3c2-c2ccccc2Cl)ccc1OC(=O)c1ccc2c(c1)OCO2.

What is the InChIKey of [4-[[[3-(2-chlorophenyl)-7-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 1,3-benzodioxole-5-carboxylate?

The InChIKey is BTEZYFJFLURWDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21ClFN3O6/c1-39-25-13-17(9-11-24(25)42-31(38)18-10-12-23-26(14-18)41-16-40-23)15-34-36-30(37)29-27(19-5-2-3-7-21(19)32)20-6-4-8-22(33)28(20)35-29/h2-15,35H,16H2,1H3,(H,36,37).

What are the key properties of [4-[[[3-(2-chlorophenyl)-7-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 1,3-benzodioxole-5-carboxylate?

[4-[[[3-(2-chlorophenyl)-7-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 1,3-benzodioxole-5-carboxylate has a molecular weight of 585.98 g/mol, XLogP of 6.35, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[[3-(2-chlorophenyl)-7-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 126401379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).