3-[3-[[2-[3-[4-dimethylphosphoryl-6-fluoro-1-(4-methylphenyl)sulfonylindol-5-yl]oxyphenyl]-1,3-thiazol-4-yl]methyl]phenyl]propanoic acid

C36H32FN2O6PS2 — CID 167504761

About 3-[3-[[2-[3-[4-dimethylphosphoryl-6-fluoro-1-(4-methylphenyl)sulfonylindol-5-yl]oxyphenyl]-1,3-thiazol-4-yl]methyl]phenyl]propanoic acid

3-[3-[[2-[3-[4-dimethylphosphoryl-6-fluoro-1-(4-methylphenyl)sulfonylindol-5-yl]oxyphenyl]-1,3-thiazol-4-yl]methyl]phenyl]propanoic acid (PubChem CID 167504761) has the molecular formula C36H32FN2O6PS2 and a molecular weight of 702.77 g/mol. Its IUPAC name is 3-[3-[[2-[3-[4-dimethylphosphoryl-6-fluoro-1-(4-methylphenyl)sulfonylindol-5-yl]oxyphenyl]-1,3-thiazol-4-yl]methyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[[2-[3-[4-dimethylphosphoryl-6-fluoro-1-(4-methylphenyl)sulfonylindol-5-yl]oxyphenyl]-1,3-thiazol-4-yl]methyl]phenyl]propanoic acid
• PubChem CID: 167504761
• Molecular Formula: C36H32FN2O6PS2
• Molecular Weight: 702.77 g/mol
• Exact Mass: 702.14
• IUPAC Name: 3-[3-[[2-[3-[4-dimethylphosphoryl-6-fluoro-1-(4-methylphenyl)sulfonylindol-5-yl]oxyphenyl]-1,3-thiazol-4-yl]methyl]phenyl]propanoic acid
• SMILES: Cc1ccc(S(=O)(=O)n2ccc3c(P(C)(C)=O)c(Oc4cccc(-c5nc(Cc6cccc(CCC(=O)O)c6)cs5)c4)c(F)cc32)cc1
• InChI: InChI=1S/C36H32FN2O6PS2/c1-23-10-13-29(14-11-23)48(43,44)39-17-16-30-32(39)21-31(37)34(35(30)46(2,3)42)45-28-9-5-8-26(20-28)36-38-27(22-47-36)19-25-7-4-6-24(18-25)12-15-33(40)41/h4-11,13-14,16-18,20-22H,12,15,19H2,1-3H3,(H,40,41)
• InChIKey: JOQJEUZNCSSFLN-UHFFFAOYSA-N
• XLogP: 8.10
• TPSA: 115.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.77
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-[3-[4-dimethylphosphoryl-6-fluoro-1-(4-methylphenyl)sulfonylindol-5-yl]oxyphenyl]-1,3-thiazol-4-yl]methyl]phenyl]propanoic acid?

The IUPAC name of 3-[3-[[2-[3-[4-dimethylphosphoryl-6-fluoro-1-(4-methylphenyl)sulfonylindol-5-yl]oxyphenyl]-1,3-thiazol-4-yl]methyl]phenyl]propanoic acid (CID 167504761) is 3-[3-[[2-[3-[4-dimethylphosphoryl-6-fluoro-1-(4-methylphenyl)sulfonylindol-5-yl]oxyphenyl]-1,3-thiazol-4-yl]methyl]phenyl]propanoic acid.

What is the SMILES notation for 3-[3-[[2-[3-[4-dimethylphosphoryl-6-fluoro-1-(4-methylphenyl)sulfonylindol-5-yl]oxyphenyl]-1,3-thiazol-4-yl]methyl]phenyl]propanoic acid?

The canonical SMILES for 3-[3-[[2-[3-[4-dimethylphosphoryl-6-fluoro-1-(4-methylphenyl)sulfonylindol-5-yl]oxyphenyl]-1,3-thiazol-4-yl]methyl]phenyl]propanoic acid is Cc1ccc(S(=O)(=O)n2ccc3c(P(C)(C)=O)c(Oc4cccc(-c5nc(Cc6cccc(CCC(=O)O)c6)cs5)c4)c(F)cc32)cc1.

What is the InChIKey of 3-[3-[[2-[3-[4-dimethylphosphoryl-6-fluoro-1-(4-methylphenyl)sulfonylindol-5-yl]oxyphenyl]-1,3-thiazol-4-yl]methyl]phenyl]propanoic acid?

The InChIKey is JOQJEUZNCSSFLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32FN2O6PS2/c1-23-10-13-29(14-11-23)48(43,44)39-17-16-30-32(39)21-31(37)34(35(30)46(2,3)42)45-28-9-5-8-26(20-28)36-38-27(22-47-36)19-25-7-4-6-24(18-25)12-15-33(40)41/h4-11,13-14,16-18,20-22H,12,15,19H2,1-3H3,(H,40,41).

What are the key properties of 3-[3-[[2-[3-[4-dimethylphosphoryl-6-fluoro-1-(4-methylphenyl)sulfonylindol-5-yl]oxyphenyl]-1,3-thiazol-4-yl]methyl]phenyl]propanoic acid?

3-[3-[[2-[3-[4-dimethylphosphoryl-6-fluoro-1-(4-methylphenyl)sulfonylindol-5-yl]oxyphenyl]-1,3-thiazol-4-yl]methyl]phenyl]propanoic acid has a molecular weight of 702.77 g/mol, XLogP of 8.10, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[2-[3-[4-dimethylphosphoryl-6-fluoro-1-(4-methylphenyl)sulfonylindol-5-yl]oxyphenyl]-1,3-thiazol-4-yl]methyl]phenyl]propanoic acid is sourced from PubChem (CID 167504761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).