2-(1H-indol-6-yl)-3-[2-[4-[(4-methylsulfonylphenoxy)methyl]phenyl]ethynyl]benzoic acid

C31H23NO5S — CID 122688544

About 2-(1H-indol-6-yl)-3-[2-[4-[(4-methylsulfonylphenoxy)methyl]phenyl]ethynyl]benzoic acid

2-(1H-indol-6-yl)-3-[2-[4-[(4-methylsulfonylphenoxy)methyl]phenyl]ethynyl]benzoic acid (PubChem CID 122688544) has the molecular formula C31H23NO5S and a molecular weight of 521.59 g/mol. Its IUPAC name is 2-(1H-indol-6-yl)-3-[2-[4-[(4-methylsulfonylphenoxy)methyl]phenyl]ethynyl]benzoic acid.

Molecular Properties

• Compound Name: 2-(1H-indol-6-yl)-3-[2-[4-[(4-methylsulfonylphenoxy)methyl]phenyl]ethynyl]benzoic acid
• PubChem CID: 122688544
• Molecular Formula: C31H23NO5S
• Molecular Weight: 521.59 g/mol
• Exact Mass: 521.13
• IUPAC Name: 2-(1H-indol-6-yl)-3-[2-[4-[(4-methylsulfonylphenoxy)methyl]phenyl]ethynyl]benzoic acid
• SMILES: CS(=O)(=O)c1ccc(OCc2ccc(C#Cc3cccc(C(=O)O)c3-c3ccc4cc[nH]c4c3)cc2)cc1
• InChI: InChI=1S/C31H23NO5S/c1-38(35,36)27-15-13-26(14-16-27)37-20-22-7-5-21(6-8-22)9-10-24-3-2-4-28(31(33)34)30(24)25-12-11-23-17-18-32-29(23)19-25/h2-8,11-19,32H,20H2,1H3,(H,33,34)
• InChIKey: AWKHCYOMHNNETO-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 96.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.59
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-6-yl)-3-[2-[4-[(4-methylsulfonylphenoxy)methyl]phenyl]ethynyl]benzoic acid?

The IUPAC name of 2-(1H-indol-6-yl)-3-[2-[4-[(4-methylsulfonylphenoxy)methyl]phenyl]ethynyl]benzoic acid (CID 122688544) is 2-(1H-indol-6-yl)-3-[2-[4-[(4-methylsulfonylphenoxy)methyl]phenyl]ethynyl]benzoic acid.

What is the SMILES notation for 2-(1H-indol-6-yl)-3-[2-[4-[(4-methylsulfonylphenoxy)methyl]phenyl]ethynyl]benzoic acid?

The canonical SMILES for 2-(1H-indol-6-yl)-3-[2-[4-[(4-methylsulfonylphenoxy)methyl]phenyl]ethynyl]benzoic acid is CS(=O)(=O)c1ccc(OCc2ccc(C#Cc3cccc(C(=O)O)c3-c3ccc4cc[nH]c4c3)cc2)cc1.

What is the InChIKey of 2-(1H-indol-6-yl)-3-[2-[4-[(4-methylsulfonylphenoxy)methyl]phenyl]ethynyl]benzoic acid?

The InChIKey is AWKHCYOMHNNETO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23NO5S/c1-38(35,36)27-15-13-26(14-16-27)37-20-22-7-5-21(6-8-22)9-10-24-3-2-4-28(31(33)34)30(24)25-12-11-23-17-18-32-29(23)19-25/h2-8,11-19,32H,20H2,1H3,(H,33,34).

What are the key properties of 2-(1H-indol-6-yl)-3-[2-[4-[(4-methylsulfonylphenoxy)methyl]phenyl]ethynyl]benzoic acid?

2-(1H-indol-6-yl)-3-[2-[4-[(4-methylsulfonylphenoxy)methyl]phenyl]ethynyl]benzoic acid has a molecular weight of 521.59 g/mol, XLogP of 5.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1H-indol-6-yl)-3-[2-[4-[(4-methylsulfonylphenoxy)methyl]phenyl]ethynyl]benzoic acid is sourced from PubChem (CID 122688544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).