[4-bromo-2-[[[5,7-dichloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate

C32H21BrCl3N3O6 — CID 126400015

About [4-bromo-2-[[[5,7-dichloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate

[4-bromo-2-[[[5,7-dichloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate (PubChem CID 126400015) has the molecular formula C32H21BrCl3N3O6 and a molecular weight of 729.80 g/mol. Its IUPAC name is [4-bromo-2-[[[5,7-dichloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate.

Molecular Properties

• Compound Name: [4-bromo-2-[[[5,7-dichloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate
• PubChem CID: 126400015
• Molecular Formula: C32H21BrCl3N3O6
• Molecular Weight: 729.80 g/mol
• Exact Mass: 726.97
• IUPAC Name: [4-bromo-2-[[[5,7-dichloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate
• SMILES: COc1cc(C(=O)Oc2ccc(Br)cc2C=NNC(=O)c2[nH]c3c(Cl)cc(Cl)cc3c2-c2ccccc2Cl)ccc1OC(C)=O
• InChI: InChI=1S/C32H21BrCl3N3O6/c1-16(40)44-26-9-7-17(12-27(26)43-2)32(42)45-25-10-8-19(33)11-18(25)15-37-39-31(41)30-28(21-5-3-4-6-23(21)35)22-13-20(34)14-24(36)29(22)38-30/h3-15,38H,1-2H3,(H,39,41)
• InChIKey: NZLOOPJHCYMYNW-UHFFFAOYSA-N
• XLogP: 8.47
• TPSA: 119.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.80
LogP ≤ 5	8.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[[[5,7-dichloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate?

The IUPAC name of [4-bromo-2-[[[5,7-dichloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate (CID 126400015) is [4-bromo-2-[[[5,7-dichloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate.

What is the SMILES notation for [4-bromo-2-[[[5,7-dichloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate?

The canonical SMILES for [4-bromo-2-[[[5,7-dichloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate is COc1cc(C(=O)Oc2ccc(Br)cc2C=NNC(=O)c2[nH]c3c(Cl)cc(Cl)cc3c2-c2ccccc2Cl)ccc1OC(C)=O.

What is the InChIKey of [4-bromo-2-[[[5,7-dichloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate?

The InChIKey is NZLOOPJHCYMYNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H21BrCl3N3O6/c1-16(40)44-26-9-7-17(12-27(26)43-2)32(42)45-25-10-8-19(33)11-18(25)15-37-39-31(41)30-28(21-5-3-4-6-23(21)35)22-13-20(34)14-24(36)29(22)38-30/h3-15,38H,1-2H3,(H,39,41).

What are the key properties of [4-bromo-2-[[[5,7-dichloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate?

[4-bromo-2-[[[5,7-dichloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate has a molecular weight of 729.80 g/mol, XLogP of 8.47, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-bromo-2-[[[5,7-dichloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate is sourced from PubChem (CID 126400015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).