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

C32H22BrClIN3O6 — CID 126400601

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

[4-bromo-2-[[[3-(2-chlorophenyl)-7-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate (PubChem CID 126400601) has the molecular formula C32H22BrClIN3O6 and a molecular weight of 786.80 g/mol. Its IUPAC name is [4-bromo-2-[[[3-(2-chlorophenyl)-7-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate.

Molecular Properties

• Compound Name: [4-bromo-2-[[[3-(2-chlorophenyl)-7-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate
• PubChem CID: 126400601
• Molecular Formula: C32H22BrClIN3O6
• Molecular Weight: 786.80 g/mol
• Exact Mass: 784.94
• IUPAC Name: [4-bromo-2-[[[3-(2-chlorophenyl)-7-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate
• SMILES: COc1cc(C(=O)Oc2ccc(Br)cc2C=NNC(=O)c2[nH]c3c(I)cccc3c2-c2ccccc2Cl)ccc1OC(C)=O
• InChI: InChI=1S/C32H22BrClIN3O6/c1-17(39)43-26-12-10-18(15-27(26)42-2)32(41)44-25-13-11-20(33)14-19(25)16-36-38-31(40)30-28(21-6-3-4-8-23(21)34)22-7-5-9-24(35)29(22)37-30/h3-16,37H,1-2H3,(H,38,40)
• InChIKey: VVEXDHYEPINXOK-UHFFFAOYSA-N
• XLogP: 7.77
• TPSA: 119.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.80
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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] 4-acetyloxy-3-methoxybenzoate?

The IUPAC name of [4-bromo-2-[[[3-(2-chlorophenyl)-7-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate (CID 126400601) is [4-bromo-2-[[[3-(2-chlorophenyl)-7-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate.

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

The canonical SMILES for [4-bromo-2-[[[3-(2-chlorophenyl)-7-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate is COc1cc(C(=O)Oc2ccc(Br)cc2C=NNC(=O)c2[nH]c3c(I)cccc3c2-c2ccccc2Cl)ccc1OC(C)=O.

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

The InChIKey is VVEXDHYEPINXOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22BrClIN3O6/c1-17(39)43-26-12-10-18(15-27(26)42-2)32(41)44-25-13-11-20(33)14-19(25)16-36-38-31(40)30-28(21-6-3-4-8-23(21)34)22-7-5-9-24(35)29(22)37-30/h3-16,37H,1-2H3,(H,38,40).

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

[4-bromo-2-[[[3-(2-chlorophenyl)-7-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate has a molecular weight of 786.80 g/mol, XLogP of 7.77, 8 rotatable bonds, 2 hydrogen bond donors, and 7 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] 4-acetyloxy-3-methoxybenzoate is sourced from PubChem (CID 126400601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).