2-[2-[6-fluoro-7-(2-methoxyethoxy)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]butanoic acid

C24H26FN3O7S2 — CID 66897585

About 2-[2-[6-fluoro-7-(2-methoxyethoxy)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]butanoic acid

2-[2-[6-fluoro-7-(2-methoxyethoxy)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]butanoic acid (PubChem CID 66897585) has the molecular formula C24H26FN3O7S2 and a molecular weight of 551.62 g/mol. Its IUPAC name is 2-[2-[6-fluoro-7-(2-methoxyethoxy)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]butanoic acid.

Molecular Properties

• Compound Name: 2-[2-[6-fluoro-7-(2-methoxyethoxy)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]butanoic acid
• PubChem CID: 66897585
• Molecular Formula: C24H26FN3O7S2
• Molecular Weight: 551.62 g/mol
• Exact Mass: 551.12
• IUPAC Name: 2-[2-[6-fluoro-7-(2-methoxyethoxy)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]butanoic acid
• SMILES: CCC(C(=O)O)C1CN=C(c2cc3cc(Oc4ccc(S(C)(=O)=O)nc4)c(F)c(OCCOC)c3[nH]2)S1
• InChI: InChI=1S/C24H26FN3O7S2/c1-4-15(24(29)30)18-12-27-23(36-18)16-9-13-10-17(20(25)22(21(13)28-16)34-8-7-33-2)35-14-5-6-19(26-11-14)37(3,31)32/h5-6,9-11,15,18,28H,4,7-8,12H2,1-3H3,(H,29,30)
• InChIKey: MKUKEZBPGBSLRU-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 140.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.62
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[6-fluoro-7-(2-methoxyethoxy)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]butanoic acid?

The IUPAC name of 2-[2-[6-fluoro-7-(2-methoxyethoxy)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]butanoic acid (CID 66897585) is 2-[2-[6-fluoro-7-(2-methoxyethoxy)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]butanoic acid.

What is the SMILES notation for 2-[2-[6-fluoro-7-(2-methoxyethoxy)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]butanoic acid?

The canonical SMILES for 2-[2-[6-fluoro-7-(2-methoxyethoxy)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]butanoic acid is CCC(C(=O)O)C1CN=C(c2cc3cc(Oc4ccc(S(C)(=O)=O)nc4)c(F)c(OCCOC)c3[nH]2)S1.

What is the InChIKey of 2-[2-[6-fluoro-7-(2-methoxyethoxy)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]butanoic acid?

The InChIKey is MKUKEZBPGBSLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O7S2/c1-4-15(24(29)30)18-12-27-23(36-18)16-9-13-10-17(20(25)22(21(13)28-16)34-8-7-33-2)35-14-5-6-19(26-11-14)37(3,31)32/h5-6,9-11,15,18,28H,4,7-8,12H2,1-3H3,(H,29,30).

What are the key properties of 2-[2-[6-fluoro-7-(2-methoxyethoxy)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]butanoic acid?

2-[2-[6-fluoro-7-(2-methoxyethoxy)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]butanoic acid has a molecular weight of 551.62 g/mol, XLogP of 3.90, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[6-fluoro-7-(2-methoxyethoxy)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]butanoic acid is sourced from PubChem (CID 66897585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).