[4-[[[7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-bromobenzoate

C31H22BrCl2N3O4 — CID 126401999

About [4-[[[7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-bromobenzoate

[4-[[[7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-bromobenzoate (PubChem CID 126401999) has the molecular formula C31H22BrCl2N3O4 and a molecular weight of 651.34 g/mol. Its IUPAC name is [4-[[[7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-bromobenzoate.

Molecular Properties

• Compound Name: [4-[[[7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-bromobenzoate
• PubChem CID: 126401999
• Molecular Formula: C31H22BrCl2N3O4
• Molecular Weight: 651.34 g/mol
• Exact Mass: 649.02
• IUPAC Name: [4-[[[7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-bromobenzoate
• SMILES: CCOc1cc(C=NNC(=O)c2[nH]c3c(Cl)cccc3c2-c2ccccc2Cl)ccc1OC(=O)c1ccc(Br)cc1
• InChI: InChI=1S/C31H22BrCl2N3O4/c1-2-40-26-16-18(10-15-25(26)41-31(39)19-11-13-20(32)14-12-19)17-35-37-30(38)29-27(21-6-3-4-8-23(21)33)22-7-5-9-24(34)28(22)36-29/h3-17,36H,2H2,1H3,(H,37,38)
• InChIKey: KBYFGKNFKIQKKB-UHFFFAOYSA-N
• XLogP: 8.29
• TPSA: 92.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.34
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[[[7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-bromobenzoate?

The IUPAC name of [4-[[[7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-bromobenzoate (CID 126401999) is [4-[[[7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-bromobenzoate.

What is the SMILES notation for [4-[[[7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-bromobenzoate?

The canonical SMILES for [4-[[[7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-bromobenzoate is CCOc1cc(C=NNC(=O)c2[nH]c3c(Cl)cccc3c2-c2ccccc2Cl)ccc1OC(=O)c1ccc(Br)cc1.

What is the InChIKey of [4-[[[7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-bromobenzoate?

The InChIKey is KBYFGKNFKIQKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22BrCl2N3O4/c1-2-40-26-16-18(10-15-25(26)41-31(39)19-11-13-20(32)14-12-19)17-35-37-30(38)29-27(21-6-3-4-8-23(21)33)22-7-5-9-24(34)28(22)36-29/h3-17,36H,2H2,1H3,(H,37,38).

What are the key properties of [4-[[[7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-bromobenzoate?

[4-[[[7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-bromobenzoate has a molecular weight of 651.34 g/mol, XLogP of 8.29, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[[7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-bromobenzoate is sourced from PubChem (CID 126401999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).