2-[5-[3-[4-(4-ethoxy-5-methyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]propoxy]-1H-indol-2-yl]acetic acid

C₂₆H₂₈N₂O₆S — CID 67242356

About 2-[5-[3-[4-(4-ethoxy-5-methyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]propoxy]-1H-indol-2-yl]acetic acid

2-[5-[3-[4-(4-ethoxy-5-methyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]propoxy]-1H-indol-2-yl]acetic acid (PubChem CID 67242356) has the molecular formula C₂₆H₂₈N₂O₆S and a molecular weight of 496.59 g/mol. Its IUPAC name is 2-[5-[3-[4-(4-ethoxy-5-methyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]propoxy]-1H-indol-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-[3-[4-(4-ethoxy-5-methyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]propoxy]-1H-indol-2-yl]acetic acid
• PubChem CID: 67242356
• Molecular Formula: C₂₆H₂₈N₂O₆S
• Molecular Weight: 496.59 g/mol
• Exact Mass: 496.17
• IUPAC Name: 2-[5-[3-[4-(4-ethoxy-5-methyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]propoxy]-1H-indol-2-yl]acetic acid
• SMILES: CCOc1nc(-c2ccc(OCCCOc3ccc4[nH]c(CC(=O)O)cc4c3)c(OC)c2)sc1C
• InChI: InChI=1S/C26H28N2O6S/c1-4-32-25-16(2)35-26(28-25)17-6-9-22(23(14-17)31-3)34-11-5-10-33-20-7-8-21-18(13-20)12-19(27-21)15-24(29)30/h6-9,12-14,27H,4-5,10-11,15H2,1-3H3,(H,29,30)
• InChIKey: LDWOXKRBMLMTKC-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 102.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.59
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-[4-(4-ethoxy-5-methyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]propoxy]-1H-indol-2-yl]acetic acid?

The IUPAC name of 2-[5-[3-[4-(4-ethoxy-5-methyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]propoxy]-1H-indol-2-yl]acetic acid (CID 67242356) is 2-[5-[3-[4-(4-ethoxy-5-methyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]propoxy]-1H-indol-2-yl]acetic acid.

What is the SMILES notation for 2-[5-[3-[4-(4-ethoxy-5-methyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]propoxy]-1H-indol-2-yl]acetic acid?

The canonical SMILES for 2-[5-[3-[4-(4-ethoxy-5-methyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]propoxy]-1H-indol-2-yl]acetic acid is CCOc1nc(-c2ccc(OCCCOc3ccc4[nH]c(CC(=O)O)cc4c3)c(OC)c2)sc1C.

What is the InChIKey of 2-[5-[3-[4-(4-ethoxy-5-methyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]propoxy]-1H-indol-2-yl]acetic acid?

The InChIKey is LDWOXKRBMLMTKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O6S/c1-4-32-25-16(2)35-26(28-25)17-6-9-22(23(14-17)31-3)34-11-5-10-33-20-7-8-21-18(13-20)12-19(27-21)15-24(29)30/h6-9,12-14,27H,4-5,10-11,15H2,1-3H3,(H,29,30).

What are the key properties of 2-[5-[3-[4-(4-ethoxy-5-methyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]propoxy]-1H-indol-2-yl]acetic acid?

2-[5-[3-[4-(4-ethoxy-5-methyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]propoxy]-1H-indol-2-yl]acetic acid has a molecular weight of 496.59 g/mol, XLogP of 5.48, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[3-[4-(4-ethoxy-5-methyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]propoxy]-1H-indol-2-yl]acetic acid is sourced from PubChem (CID 67242356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 67242356 — identifiers, structure, computed properties (public domain)

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