[4-[[(5-bromo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-bromobenzoate

C30H21Br2N3O4 — CID 126402833

About [4-[[(5-bromo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-bromobenzoate

[4-[[(5-bromo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-bromobenzoate (PubChem CID 126402833) has the molecular formula C30H21Br2N3O4 and a molecular weight of 647.32 g/mol. Its IUPAC name is [4-[[(5-bromo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-bromobenzoate.

Molecular Properties

• Compound Name: [4-[[(5-bromo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-bromobenzoate
• PubChem CID: 126402833
• Molecular Formula: C30H21Br2N3O4
• Molecular Weight: 647.32 g/mol
• Exact Mass: 644.99
• IUPAC Name: [4-[[(5-bromo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-bromobenzoate
• SMILES: COc1cc(C=NNC(=O)c2[nH]c3ccc(Br)cc3c2-c2ccccc2)ccc1OC(=O)c1ccc(Br)cc1
• InChI: InChI=1S/C30H21Br2N3O4/c1-38-26-15-18(7-14-25(26)39-30(37)20-8-10-21(31)11-9-20)17-33-35-29(36)28-27(19-5-3-2-4-6-19)23-16-22(32)12-13-24(23)34-28/h2-17,34H,1H3,(H,35,36)
• InChIKey: SFNKNSDMWFNFFV-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 92.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.32
LogP ≤ 5	7.35
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-[[(5-bromo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-bromobenzoate?

The IUPAC name of [4-[[(5-bromo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-bromobenzoate (CID 126402833) is [4-[[(5-bromo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-bromobenzoate.

What is the SMILES notation for [4-[[(5-bromo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-bromobenzoate?

The canonical SMILES for [4-[[(5-bromo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-bromobenzoate is COc1cc(C=NNC(=O)c2[nH]c3ccc(Br)cc3c2-c2ccccc2)ccc1OC(=O)c1ccc(Br)cc1.

What is the InChIKey of [4-[[(5-bromo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-bromobenzoate?

The InChIKey is SFNKNSDMWFNFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21Br2N3O4/c1-38-26-15-18(7-14-25(26)39-30(37)20-8-10-21(31)11-9-20)17-33-35-29(36)28-27(19-5-3-2-4-6-19)23-16-22(32)12-13-24(23)34-28/h2-17,34H,1H3,(H,35,36).

What are the key properties of [4-[[(5-bromo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-bromobenzoate?

[4-[[(5-bromo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-bromobenzoate has a molecular weight of 647.32 g/mol, XLogP of 7.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(5-bromo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-bromobenzoate is sourced from PubChem (CID 126402833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).