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

C29H17BrCl2IN3O3 — CID 126399256

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

[4-bromo-2-[[[3-(2-chlorophenyl)-7-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate (PubChem CID 126399256) has the molecular formula C29H17BrCl2IN3O3 and a molecular weight of 733.19 g/mol. Its IUPAC name is [4-bromo-2-[[[3-(2-chlorophenyl)-7-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate.

Molecular Properties

• Compound Name: [4-bromo-2-[[[3-(2-chlorophenyl)-7-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
• PubChem CID: 126399256
• Molecular Formula: C29H17BrCl2IN3O3
• Molecular Weight: 733.19 g/mol
• Exact Mass: 730.89
• IUPAC Name: [4-bromo-2-[[[3-(2-chlorophenyl)-7-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
• SMILES: O=C(Oc1ccc(Br)cc1C=NNC(=O)c1[nH]c2c(I)cccc2c1-c1ccccc1Cl)c1ccccc1Cl
• InChI: InChI=1S/C29H17BrCl2IN3O3/c30-17-12-13-24(39-29(38)19-7-2-4-10-22(19)32)16(14-17)15-34-36-28(37)27-25(18-6-1-3-9-21(18)31)20-8-5-11-23(33)26(20)35-27/h1-15,35H,(H,36,37)
• InChIKey: DZTBLXNNAUSSFQ-UHFFFAOYSA-N
• XLogP: 8.49
• TPSA: 83.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.19
LogP ≤ 5	8.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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

The IUPAC name of [4-bromo-2-[[[3-(2-chlorophenyl)-7-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate (CID 126399256) is [4-bromo-2-[[[3-(2-chlorophenyl)-7-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate.

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

The canonical SMILES for [4-bromo-2-[[[3-(2-chlorophenyl)-7-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate is O=C(Oc1ccc(Br)cc1C=NNC(=O)c1[nH]c2c(I)cccc2c1-c1ccccc1Cl)c1ccccc1Cl.

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

The InChIKey is DZTBLXNNAUSSFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17BrCl2IN3O3/c30-17-12-13-24(39-29(38)19-7-2-4-10-22(19)32)16(14-17)15-34-36-28(37)27-25(18-6-1-3-9-21(18)31)20-8-5-11-23(33)26(20)35-27/h1-15,35H,(H,36,37).

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

[4-bromo-2-[[[3-(2-chlorophenyl)-7-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate has a molecular weight of 733.19 g/mol, XLogP of 8.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-bromo-2-[[[3-(2-chlorophenyl)-7-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate is sourced from PubChem (CID 126399256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).