[2,4-dibromo-6-[[(5-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate

C27H16Br2ClN3O4 — CID 126399870

About [2,4-dibromo-6-[[(5-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate

[2,4-dibromo-6-[[(5-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate (PubChem CID 126399870) has the molecular formula C27H16Br2ClN3O4 and a molecular weight of 641.70 g/mol. Its IUPAC name is [2,4-dibromo-6-[[(5-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate.

Molecular Properties

• Compound Name: [2,4-dibromo-6-[[(5-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate
• PubChem CID: 126399870
• Molecular Formula: C27H16Br2ClN3O4
• Molecular Weight: 641.70 g/mol
• Exact Mass: 638.92
• IUPAC Name: [2,4-dibromo-6-[[(5-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate
• SMILES: O=C(Oc1c(Br)cc(Br)cc1C=NNC(=O)c1[nH]c2ccc(Cl)cc2c1-c1ccccc1)c1ccco1
• InChI: InChI=1S/C27H16Br2ClN3O4/c28-17-11-16(25(20(29)12-17)37-27(35)22-7-4-10-36-22)14-31-33-26(34)24-23(15-5-2-1-3-6-15)19-13-18(30)8-9-21(19)32-24/h1-14,32H,(H,33,34)
• InChIKey: MHNJSEPAORFTQT-UHFFFAOYSA-N
• XLogP: 7.59
• 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	641.70
LogP ≤ 5	7.59
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 [2,4-dibromo-6-[[(5-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate?

The IUPAC name of [2,4-dibromo-6-[[(5-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate (CID 126399870) is [2,4-dibromo-6-[[(5-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate.

What is the SMILES notation for [2,4-dibromo-6-[[(5-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate?

The canonical SMILES for [2,4-dibromo-6-[[(5-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate is O=C(Oc1c(Br)cc(Br)cc1C=NNC(=O)c1[nH]c2ccc(Cl)cc2c1-c1ccccc1)c1ccco1.

What is the InChIKey of [2,4-dibromo-6-[[(5-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate?

The InChIKey is MHNJSEPAORFTQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16Br2ClN3O4/c28-17-11-16(25(20(29)12-17)37-27(35)22-7-4-10-36-22)14-31-33-26(34)24-23(15-5-2-1-3-6-15)19-13-18(30)8-9-21(19)32-24/h1-14,32H,(H,33,34).

What are the key properties of [2,4-dibromo-6-[[(5-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate?

[2,4-dibromo-6-[[(5-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate has a molecular weight of 641.70 g/mol, XLogP of 7.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2,4-dibromo-6-[[(5-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate is sourced from PubChem (CID 126399870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).