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

C33H28BrN3O6 — CID 126400982

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

[4-[[(4-bromo-7-methoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 3-methoxybenzoate (PubChem CID 126400982) has the molecular formula C33H28BrN3O6 and a molecular weight of 642.51 g/mol. Its IUPAC name is [4-[[(4-bromo-7-methoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 3-methoxybenzoate.

Molecular Properties

• Compound Name: [4-[[(4-bromo-7-methoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 3-methoxybenzoate
• PubChem CID: 126400982
• Molecular Formula: C33H28BrN3O6
• Molecular Weight: 642.51 g/mol
• Exact Mass: 641.12
• IUPAC Name: [4-[[(4-bromo-7-methoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 3-methoxybenzoate
• SMILES: CCOc1cc(C=NNC(=O)c2[nH]c3c(OC)ccc(Br)c3c2-c2ccccc2)ccc1OC(=O)c1cccc(OC)c1
• InChI: InChI=1S/C33H28BrN3O6/c1-4-42-27-17-20(13-15-25(27)43-33(39)22-11-8-12-23(18-22)40-2)19-35-37-32(38)31-28(21-9-6-5-7-10-21)29-24(34)14-16-26(41-3)30(29)36-31/h5-19,36H,4H2,1-3H3,(H,37,38)
• InChIKey: QNFMRCKQHZFZPO-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 111.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.51
LogP ≤ 5	7.00
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-[[(4-bromo-7-methoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 3-methoxybenzoate?

The IUPAC name of [4-[[(4-bromo-7-methoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 3-methoxybenzoate (CID 126400982) is [4-[[(4-bromo-7-methoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 3-methoxybenzoate.

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

The canonical SMILES for [4-[[(4-bromo-7-methoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 3-methoxybenzoate is CCOc1cc(C=NNC(=O)c2[nH]c3c(OC)ccc(Br)c3c2-c2ccccc2)ccc1OC(=O)c1cccc(OC)c1.

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

The InChIKey is QNFMRCKQHZFZPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28BrN3O6/c1-4-42-27-17-20(13-15-25(27)43-33(39)22-11-8-12-23(18-22)40-2)19-35-37-32(38)31-28(21-9-6-5-7-10-21)29-24(34)14-16-26(41-3)30(29)36-31/h5-19,36H,4H2,1-3H3,(H,37,38).

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

[4-[[(4-bromo-7-methoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 3-methoxybenzoate has a molecular weight of 642.51 g/mol, XLogP of 7.00, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(4-bromo-7-methoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 3-methoxybenzoate is sourced from PubChem (CID 126400982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).