[4-bromo-2-[[[3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate

C27H16BrClFN3O4 — CID 126399132

About [4-bromo-2-[[[3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate

[4-bromo-2-[[[3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate (PubChem CID 126399132) has the molecular formula C27H16BrClFN3O4 and a molecular weight of 580.80 g/mol. Its IUPAC name is [4-bromo-2-[[[3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate.

Molecular Properties

• Compound Name: [4-bromo-2-[[[3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
• PubChem CID: 126399132
• Molecular Formula: C27H16BrClFN3O4
• Molecular Weight: 580.80 g/mol
• Exact Mass: 579.00
• IUPAC Name: [4-bromo-2-[[[3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
• SMILES: O=C(Oc1ccc(Br)cc1C=NNC(=O)c1[nH]c2ccc(F)cc2c1-c1ccccc1Cl)c1ccco1
• InChI: InChI=1S/C27H16BrClFN3O4/c28-16-7-10-22(37-27(35)23-6-3-11-36-23)15(12-16)14-31-33-26(34)25-24(18-4-1-2-5-20(18)29)19-13-17(30)8-9-21(19)32-25/h1-14,32H,(H,33,34)
• InChIKey: CMVSDBNIOCUNKP-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 96.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.80
LogP ≤ 5	6.97
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)-5-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate?

The IUPAC name of [4-bromo-2-[[[3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate (CID 126399132) is [4-bromo-2-[[[3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate.

What is the SMILES notation for [4-bromo-2-[[[3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate?

The canonical SMILES for [4-bromo-2-[[[3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate is O=C(Oc1ccc(Br)cc1C=NNC(=O)c1[nH]c2ccc(F)cc2c1-c1ccccc1Cl)c1ccco1.

What is the InChIKey of [4-bromo-2-[[[3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate?

The InChIKey is CMVSDBNIOCUNKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16BrClFN3O4/c28-16-7-10-22(37-27(35)23-6-3-11-36-23)15(12-16)14-31-33-26(34)25-24(18-4-1-2-5-20(18)29)19-13-17(30)8-9-21(19)32-25/h1-14,32H,(H,33,34).

What are the key properties of [4-bromo-2-[[[3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate?

[4-bromo-2-[[[3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate has a molecular weight of 580.80 g/mol, XLogP of 6.97, 6 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)-5-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate is sourced from PubChem (CID 126399132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).