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

C33H24Br2ClN3O7 — CID 126401188

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

[4-bromo-2-[[[4-bromo-3-(2-chlorophenyl)-7-methoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate (PubChem CID 126401188) has the molecular formula C33H24Br2ClN3O7 and a molecular weight of 769.83 g/mol. Its IUPAC name is [4-bromo-2-[[[4-bromo-3-(2-chlorophenyl)-7-methoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate.

Molecular Properties

• Compound Name: [4-bromo-2-[[[4-bromo-3-(2-chlorophenyl)-7-methoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate
• PubChem CID: 126401188
• Molecular Formula: C33H24Br2ClN3O7
• Molecular Weight: 769.83 g/mol
• Exact Mass: 766.97
• IUPAC Name: [4-bromo-2-[[[4-bromo-3-(2-chlorophenyl)-7-methoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate
• SMILES: COc1cc(C(=O)Oc2ccc(Br)cc2C=NNC(=O)c2[nH]c3c(OC)ccc(Br)c3c2-c2ccccc2Cl)ccc1OC(C)=O
• InChI: InChI=1S/C33H24Br2ClN3O7/c1-17(40)45-25-11-8-18(15-27(25)44-3)33(42)46-24-12-9-20(34)14-19(24)16-37-39-32(41)31-28(21-6-4-5-7-23(21)36)29-22(35)10-13-26(43-2)30(29)38-31/h4-16,38H,1-3H3,(H,39,41)
• InChIKey: ZQGVHOQHNJMJKV-UHFFFAOYSA-N
• XLogP: 7.94
• TPSA: 128.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.83
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of [4-bromo-2-[[[4-bromo-3-(2-chlorophenyl)-7-methoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate (CID 126401188) is [4-bromo-2-[[[4-bromo-3-(2-chlorophenyl)-7-methoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate.

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

The canonical SMILES for [4-bromo-2-[[[4-bromo-3-(2-chlorophenyl)-7-methoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate is COc1cc(C(=O)Oc2ccc(Br)cc2C=NNC(=O)c2[nH]c3c(OC)ccc(Br)c3c2-c2ccccc2Cl)ccc1OC(C)=O.

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

The InChIKey is ZQGVHOQHNJMJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24Br2ClN3O7/c1-17(40)45-25-11-8-18(15-27(25)44-3)33(42)46-24-12-9-20(34)14-19(24)16-37-39-32(41)31-28(21-6-4-5-7-23(21)36)29-22(35)10-13-26(43-2)30(29)38-31/h4-16,38H,1-3H3,(H,39,41).

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

[4-bromo-2-[[[4-bromo-3-(2-chlorophenyl)-7-methoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate has a molecular weight of 769.83 g/mol, XLogP of 7.94, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-bromo-2-[[[4-bromo-3-(2-chlorophenyl)-7-methoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate is sourced from PubChem (CID 126401188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).