[2,4-dibromo-6-[[[3-(2-chlorophenyl)-7-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate

C27H15Br2ClIN3O4 — CID 126400593

About [2,4-dibromo-6-[[[3-(2-chlorophenyl)-7-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate

[2,4-dibromo-6-[[[3-(2-chlorophenyl)-7-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate (PubChem CID 126400593) has the molecular formula C27H15Br2ClIN3O4 and a molecular weight of 767.60 g/mol. Its IUPAC name is [2,4-dibromo-6-[[[3-(2-chlorophenyl)-7-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate.

Molecular Properties

• Compound Name: [2,4-dibromo-6-[[[3-(2-chlorophenyl)-7-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
• PubChem CID: 126400593
• Molecular Formula: C27H15Br2ClIN3O4
• Molecular Weight: 767.60 g/mol
• Exact Mass: 764.82
• IUPAC Name: [2,4-dibromo-6-[[[3-(2-chlorophenyl)-7-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
• SMILES: O=C(Oc1c(Br)cc(Br)cc1C=NNC(=O)c1[nH]c2c(I)cccc2c1-c1ccccc1Cl)c1ccco1
• InChI: InChI=1S/C27H15Br2ClIN3O4/c28-15-11-14(25(18(29)12-15)38-27(36)21-9-4-10-37-21)13-32-34-26(35)24-22(16-5-1-2-7-19(16)30)17-6-3-8-20(31)23(17)33-24/h1-13,33H,(H,34,35)
• InChIKey: VTPJXINBBKIFES-UHFFFAOYSA-N
• XLogP: 8.19
• TPSA: 96.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.60
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-[[[3-(2-chlorophenyl)-7-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate?

The IUPAC name of [2,4-dibromo-6-[[[3-(2-chlorophenyl)-7-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate (CID 126400593) is [2,4-dibromo-6-[[[3-(2-chlorophenyl)-7-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate.

What is the SMILES notation for [2,4-dibromo-6-[[[3-(2-chlorophenyl)-7-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate?

The canonical SMILES for [2,4-dibromo-6-[[[3-(2-chlorophenyl)-7-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate is O=C(Oc1c(Br)cc(Br)cc1C=NNC(=O)c1[nH]c2c(I)cccc2c1-c1ccccc1Cl)c1ccco1.

What is the InChIKey of [2,4-dibromo-6-[[[3-(2-chlorophenyl)-7-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate?

The InChIKey is VTPJXINBBKIFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H15Br2ClIN3O4/c28-15-11-14(25(18(29)12-15)38-27(36)21-9-4-10-37-21)13-32-34-26(35)24-22(16-5-1-2-7-19(16)30)17-6-3-8-20(31)23(17)33-24/h1-13,33H,(H,34,35).

What are the key properties of [2,4-dibromo-6-[[[3-(2-chlorophenyl)-7-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate?

[2,4-dibromo-6-[[[3-(2-chlorophenyl)-7-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate has a molecular weight of 767.60 g/mol, XLogP of 8.19, 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-[[[3-(2-chlorophenyl)-7-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate is sourced from PubChem (CID 126400593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).