[4-bromo-2-[[[3-(2-chlorophenyl)-7-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate

C30H20BrClFN3O4 — CID 126399458

About [4-bromo-2-[[[3-(2-chlorophenyl)-7-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate

[4-bromo-2-[[[3-(2-chlorophenyl)-7-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate (PubChem CID 126399458) has the molecular formula C30H20BrClFN3O4 and a molecular weight of 620.86 g/mol. Its IUPAC name is [4-bromo-2-[[[3-(2-chlorophenyl)-7-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate.

Molecular Properties

• Compound Name: [4-bromo-2-[[[3-(2-chlorophenyl)-7-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
• PubChem CID: 126399458
• Molecular Formula: C30H20BrClFN3O4
• Molecular Weight: 620.86 g/mol
• Exact Mass: 619.03
• IUPAC Name: [4-bromo-2-[[[3-(2-chlorophenyl)-7-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
• SMILES: COc1ccc(C(=O)Oc2ccc(Br)cc2C=NNC(=O)c2[nH]c3c(F)cccc3c2-c2ccccc2Cl)cc1
• InChI: InChI=1S/C30H20BrClFN3O4/c1-39-20-12-9-17(10-13-20)30(38)40-25-14-11-19(31)15-18(25)16-34-36-29(37)28-26(21-5-2-3-7-23(21)32)22-6-4-8-24(33)27(22)35-28/h2-16,35H,1H3,(H,36,37)
• InChIKey: HKNJDXYVFQOSEL-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 92.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.86
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-bromo-2-[[[3-(2-chlorophenyl)-7-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate?

The IUPAC name of [4-bromo-2-[[[3-(2-chlorophenyl)-7-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate (CID 126399458) is [4-bromo-2-[[[3-(2-chlorophenyl)-7-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate.

What is the SMILES notation for [4-bromo-2-[[[3-(2-chlorophenyl)-7-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate?

The canonical SMILES for [4-bromo-2-[[[3-(2-chlorophenyl)-7-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2ccc(Br)cc2C=NNC(=O)c2[nH]c3c(F)cccc3c2-c2ccccc2Cl)cc1.

What is the InChIKey of [4-bromo-2-[[[3-(2-chlorophenyl)-7-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate?

The InChIKey is HKNJDXYVFQOSEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20BrClFN3O4/c1-39-20-12-9-17(10-13-20)30(38)40-25-14-11-19(31)15-18(25)16-34-36-29(37)28-26(21-5-2-3-7-23(21)32)22-6-4-8-24(33)27(22)35-28/h2-16,35H,1H3,(H,36,37).

What are the key properties of [4-bromo-2-[[[3-(2-chlorophenyl)-7-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate?

[4-bromo-2-[[[3-(2-chlorophenyl)-7-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate has a molecular weight of 620.86 g/mol, XLogP of 7.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-bromo-2-[[[3-(2-chlorophenyl)-7-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate is sourced from PubChem (CID 126399458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).