(2R)-1-[4-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]-sulfanylmethyl]phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid

C26H21FN2O5S2 — CID 174463470

About (2R)-1-[4-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]-sulfanylmethyl]phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid

(2R)-1-[4-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]-sulfanylmethyl]phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid (PubChem CID 174463470) has the molecular formula C26H21FN2O5S2 and a molecular weight of 524.60 g/mol. Its IUPAC name is (2R)-1-[4-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]-sulfanylmethyl]phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R)-1-[4-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]-sulfanylmethyl]phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid
• PubChem CID: 174463470
• Molecular Formula: C26H21FN2O5S2
• Molecular Weight: 524.60 g/mol
• Exact Mass: 524.09
• IUPAC Name: (2R)-1-[4-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]-sulfanylmethyl]phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid
• SMILES: Cc1oc(-c2ccc(F)cc2)nc1C(S)c1ccc(S(=O)(=O)N2c3ccccc3C[C@@H]2C(=O)O)cc1
• InChI: InChI=1S/C26H21FN2O5S2/c1-15-23(28-25(34-15)17-6-10-19(27)11-7-17)24(35)16-8-12-20(13-9-16)36(32,33)29-21-5-3-2-4-18(21)14-22(29)26(30)31/h2-13,22,24,35H,14H2,1H3,(H,30,31)/t22-,24?/m1/s1
• InChIKey: OLSQDNPTOREBBB-LETIRJCYSA-N
• XLogP: 5.01
• TPSA: 100.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.60
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]-sulfanylmethyl]phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid?

The IUPAC name of (2R)-1-[4-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]-sulfanylmethyl]phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid (CID 174463470) is (2R)-1-[4-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]-sulfanylmethyl]phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid.

What is the SMILES notation for (2R)-1-[4-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]-sulfanylmethyl]phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid?

The canonical SMILES for (2R)-1-[4-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]-sulfanylmethyl]phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid is Cc1oc(-c2ccc(F)cc2)nc1C(S)c1ccc(S(=O)(=O)N2c3ccccc3C[C@@H]2C(=O)O)cc1.

What is the InChIKey of (2R)-1-[4-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]-sulfanylmethyl]phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid?

The InChIKey is OLSQDNPTOREBBB-LETIRJCYSA-N. The full InChI is InChI=1S/C26H21FN2O5S2/c1-15-23(28-25(34-15)17-6-10-19(27)11-7-17)24(35)16-8-12-20(13-9-16)36(32,33)29-21-5-3-2-4-18(21)14-22(29)26(30)31/h2-13,22,24,35H,14H2,1H3,(H,30,31)/t22-,24?/m1/s1.

What are the key properties of (2R)-1-[4-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]-sulfanylmethyl]phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid?

(2R)-1-[4-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]-sulfanylmethyl]phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid has a molecular weight of 524.60 g/mol, XLogP of 5.01, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[4-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]-sulfanylmethyl]phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid is sourced from PubChem (CID 174463470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).