3-[5-[(E)-[(5-bromo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]thiophen-2-yl]benzoic acid

C27H18BrN3O3S — CID 175683989

About 3-[5-[(E)-[(5-bromo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]thiophen-2-yl]benzoic acid

3-[5-[(E)-[(5-bromo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]thiophen-2-yl]benzoic acid (PubChem CID 175683989) has the molecular formula C27H18BrN3O3S and a molecular weight of 544.43 g/mol. Its IUPAC name is 3-[5-[(E)-[(5-bromo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]thiophen-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[5-[(E)-[(5-bromo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]thiophen-2-yl]benzoic acid
• PubChem CID: 175683989
• Molecular Formula: C27H18BrN3O3S
• Molecular Weight: 544.43 g/mol
• Exact Mass: 543.03
• IUPAC Name: 3-[5-[(E)-[(5-bromo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]thiophen-2-yl]benzoic acid
• SMILES: O=C(O)c1cccc(-c2ccc(/C=N/NC(=O)c3[nH]c4ccc(Br)cc4c3-c3ccccc3)s2)c1
• InChI: InChI=1S/C27H18BrN3O3S/c28-19-9-11-22-21(14-19)24(16-5-2-1-3-6-16)25(30-22)26(32)31-29-15-20-10-12-23(35-20)17-7-4-8-18(13-17)27(33)34/h1-15,30H,(H,31,32)(H,33,34)/b29-15+
• InChIKey: BBNUXMXYDFNVRS-WKULSOCRSA-N
• XLogP: 6.79
• TPSA: 94.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.43
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(E)-[(5-bromo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]thiophen-2-yl]benzoic acid?

The IUPAC name of 3-[5-[(E)-[(5-bromo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]thiophen-2-yl]benzoic acid (CID 175683989) is 3-[5-[(E)-[(5-bromo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]thiophen-2-yl]benzoic acid.

What is the SMILES notation for 3-[5-[(E)-[(5-bromo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]thiophen-2-yl]benzoic acid?

The canonical SMILES for 3-[5-[(E)-[(5-bromo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]thiophen-2-yl]benzoic acid is O=C(O)c1cccc(-c2ccc(/C=N/NC(=O)c3[nH]c4ccc(Br)cc4c3-c3ccccc3)s2)c1.

What is the InChIKey of 3-[5-[(E)-[(5-bromo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]thiophen-2-yl]benzoic acid?

The InChIKey is BBNUXMXYDFNVRS-WKULSOCRSA-N. The full InChI is InChI=1S/C27H18BrN3O3S/c28-19-9-11-22-21(14-19)24(16-5-2-1-3-6-16)25(30-22)26(32)31-29-15-20-10-12-23(35-20)17-7-4-8-18(13-17)27(33)34/h1-15,30H,(H,31,32)(H,33,34)/b29-15+.

What are the key properties of 3-[5-[(E)-[(5-bromo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]thiophen-2-yl]benzoic acid?

3-[5-[(E)-[(5-bromo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]thiophen-2-yl]benzoic acid has a molecular weight of 544.43 g/mol, XLogP of 6.79, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(E)-[(5-bromo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]thiophen-2-yl]benzoic acid is sourced from PubChem (CID 175683989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).