[4-bromo-2-[[(7-iodo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate

C29H18BrIN4O5 — CID 126399808

About [4-bromo-2-[[(7-iodo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate

[4-bromo-2-[[(7-iodo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate (PubChem CID 126399808) has the molecular formula C29H18BrIN4O5 and a molecular weight of 709.29 g/mol. Its IUPAC name is [4-bromo-2-[[(7-iodo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate.

Molecular Properties

• Compound Name: [4-bromo-2-[[(7-iodo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
• PubChem CID: 126399808
• Molecular Formula: C29H18BrIN4O5
• Molecular Weight: 709.29 g/mol
• Exact Mass: 707.95
• IUPAC Name: [4-bromo-2-[[(7-iodo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
• SMILES: O=C(Oc1ccc(Br)cc1C=NNC(=O)c1[nH]c2c(I)cccc2c1-c1ccccc1)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C29H18BrIN4O5/c30-20-11-14-24(40-29(37)18-9-12-21(13-10-18)35(38)39)19(15-20)16-32-34-28(36)27-25(17-5-2-1-3-6-17)22-7-4-8-23(31)26(22)33-27/h1-16,33H,(H,34,36)
• InChIKey: LTQHFUQFGYUVDM-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 126.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.29
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-[[(7-iodo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate?

The IUPAC name of [4-bromo-2-[[(7-iodo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate (CID 126399808) is [4-bromo-2-[[(7-iodo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate.

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

The canonical SMILES for [4-bromo-2-[[(7-iodo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate is O=C(Oc1ccc(Br)cc1C=NNC(=O)c1[nH]c2c(I)cccc2c1-c1ccccc1)c1ccc([N+](=O)[O-])cc1.

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

The InChIKey is LTQHFUQFGYUVDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18BrIN4O5/c30-20-11-14-24(40-29(37)18-9-12-21(13-10-18)35(38)39)19(15-20)16-32-34-28(36)27-25(17-5-2-1-3-6-17)22-7-4-8-23(31)26(22)33-27/h1-16,33H,(H,34,36).

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

[4-bromo-2-[[(7-iodo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate has a molecular weight of 709.29 g/mol, XLogP of 7.09, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-bromo-2-[[(7-iodo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate is sourced from PubChem (CID 126399808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).