[(2R,3S)-2-hydroxy-3-phenyl-3-[5-(2-phenylethynyl)indol-1-yl]propyl] 4-methylbenzenesulfonate

C32H27NO4S — CID 87717526

About [(2R,3S)-2-hydroxy-3-phenyl-3-[5-(2-phenylethynyl)indol-1-yl]propyl] 4-methylbenzenesulfonate

[(2R,3S)-2-hydroxy-3-phenyl-3-[5-(2-phenylethynyl)indol-1-yl]propyl] 4-methylbenzenesulfonate (PubChem CID 87717526) has the molecular formula C32H27NO4S and a molecular weight of 521.64 g/mol. Its IUPAC name is [(2R,3S)-2-hydroxy-3-phenyl-3-[5-(2-phenylethynyl)indol-1-yl]propyl] 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: [(2R,3S)-2-hydroxy-3-phenyl-3-[5-(2-phenylethynyl)indol-1-yl]propyl] 4-methylbenzenesulfonate
• PubChem CID: 87717526
• Molecular Formula: C32H27NO4S
• Molecular Weight: 521.64 g/mol
• Exact Mass: 521.17
• IUPAC Name: [(2R,3S)-2-hydroxy-3-phenyl-3-[5-(2-phenylethynyl)indol-1-yl]propyl] 4-methylbenzenesulfonate
• SMILES: Cc1ccc(S(=O)(=O)OC[C@H](O)[C@H](c2ccccc2)n2ccc3cc(C#Cc4ccccc4)ccc32)cc1
• InChI: InChI=1S/C32H27NO4S/c1-24-12-17-29(18-13-24)38(35,36)37-23-31(34)32(27-10-6-3-7-11-27)33-21-20-28-22-26(16-19-30(28)33)15-14-25-8-4-2-5-9-25/h2-13,16-22,31-32,34H,23H2,1H3/t31-,32-/m0/s1
• InChIKey: RWHPDKZKGFQJTE-ACHIHNKUSA-N
• XLogP: 5.71
• TPSA: 68.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.64
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-2-hydroxy-3-phenyl-3-[5-(2-phenylethynyl)indol-1-yl]propyl] 4-methylbenzenesulfonate?

The IUPAC name of [(2R,3S)-2-hydroxy-3-phenyl-3-[5-(2-phenylethynyl)indol-1-yl]propyl] 4-methylbenzenesulfonate (CID 87717526) is [(2R,3S)-2-hydroxy-3-phenyl-3-[5-(2-phenylethynyl)indol-1-yl]propyl] 4-methylbenzenesulfonate.

What is the SMILES notation for [(2R,3S)-2-hydroxy-3-phenyl-3-[5-(2-phenylethynyl)indol-1-yl]propyl] 4-methylbenzenesulfonate?

The canonical SMILES for [(2R,3S)-2-hydroxy-3-phenyl-3-[5-(2-phenylethynyl)indol-1-yl]propyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H](O)[C@H](c2ccccc2)n2ccc3cc(C#Cc4ccccc4)ccc32)cc1.

What is the InChIKey of [(2R,3S)-2-hydroxy-3-phenyl-3-[5-(2-phenylethynyl)indol-1-yl]propyl] 4-methylbenzenesulfonate?

The InChIKey is RWHPDKZKGFQJTE-ACHIHNKUSA-N. The full InChI is InChI=1S/C32H27NO4S/c1-24-12-17-29(18-13-24)38(35,36)37-23-31(34)32(27-10-6-3-7-11-27)33-21-20-28-22-26(16-19-30(28)33)15-14-25-8-4-2-5-9-25/h2-13,16-22,31-32,34H,23H2,1H3/t31-,32-/m0/s1.

What are the key properties of [(2R,3S)-2-hydroxy-3-phenyl-3-[5-(2-phenylethynyl)indol-1-yl]propyl] 4-methylbenzenesulfonate?

[(2R,3S)-2-hydroxy-3-phenyl-3-[5-(2-phenylethynyl)indol-1-yl]propyl] 4-methylbenzenesulfonate has a molecular weight of 521.64 g/mol, XLogP of 5.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S)-2-hydroxy-3-phenyl-3-[5-(2-phenylethynyl)indol-1-yl]propyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 87717526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).