2-[2-[5-[(6-ethyl-3-pyridinyl)oxy]-7-propan-2-yloxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid

C23H25N3O4S — CID 58237091

About 2-[2-[5-[(6-ethyl-3-pyridinyl)oxy]-7-propan-2-yloxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid

2-[2-[5-[(6-ethyl-3-pyridinyl)oxy]-7-propan-2-yloxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid (PubChem CID 58237091) has the molecular formula C23H25N3O4S and a molecular weight of 439.54 g/mol. Its IUPAC name is 2-[2-[5-[(6-ethyl-3-pyridinyl)oxy]-7-propan-2-yloxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[5-[(6-ethyl-3-pyridinyl)oxy]-7-propan-2-yloxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid
• PubChem CID: 58237091
• Molecular Formula: C23H25N3O4S
• Molecular Weight: 439.54 g/mol
• Exact Mass: 439.16
• IUPAC Name: 2-[2-[5-[(6-ethyl-3-pyridinyl)oxy]-7-propan-2-yloxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid
• SMILES: CCc1ccc(Oc2cc(OC(C)C)c3[nH]c(C4=NCC(CC(=O)O)S4)cc3c2)cn1
• InChI: InChI=1S/C23H25N3O4S/c1-4-15-5-6-16(11-24-15)30-17-7-14-8-19(23-25-12-18(31-23)10-21(27)28)26-22(14)20(9-17)29-13(2)3/h5-9,11,13,18,26H,4,10,12H2,1-3H3,(H,27,28)
• InChIKey: WICAJCINSLIQSG-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 96.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.54
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-[(6-ethyl-3-pyridinyl)oxy]-7-propan-2-yloxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid?

The IUPAC name of 2-[2-[5-[(6-ethyl-3-pyridinyl)oxy]-7-propan-2-yloxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid (CID 58237091) is 2-[2-[5-[(6-ethyl-3-pyridinyl)oxy]-7-propan-2-yloxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid.

What is the SMILES notation for 2-[2-[5-[(6-ethyl-3-pyridinyl)oxy]-7-propan-2-yloxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid?

The canonical SMILES for 2-[2-[5-[(6-ethyl-3-pyridinyl)oxy]-7-propan-2-yloxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid is CCc1ccc(Oc2cc(OC(C)C)c3[nH]c(C4=NCC(CC(=O)O)S4)cc3c2)cn1.

What is the InChIKey of 2-[2-[5-[(6-ethyl-3-pyridinyl)oxy]-7-propan-2-yloxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid?

The InChIKey is WICAJCINSLIQSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4S/c1-4-15-5-6-16(11-24-15)30-17-7-14-8-19(23-25-12-18(31-23)10-21(27)28)26-22(14)20(9-17)29-13(2)3/h5-9,11,13,18,26H,4,10,12H2,1-3H3,(H,27,28).

What are the key properties of 2-[2-[5-[(6-ethyl-3-pyridinyl)oxy]-7-propan-2-yloxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid?

2-[2-[5-[(6-ethyl-3-pyridinyl)oxy]-7-propan-2-yloxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid has a molecular weight of 439.54 g/mol, XLogP of 5.04, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[5-[(6-ethyl-3-pyridinyl)oxy]-7-propan-2-yloxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 58237091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).