ethyl 2-[2-[7-(1-methoxypropan-2-yloxy)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetate

C25H29N3O7S2 — CID 66897908

About ethyl 2-[2-[7-(1-methoxypropan-2-yloxy)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetate

ethyl 2-[2-[7-(1-methoxypropan-2-yloxy)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetate (PubChem CID 66897908) has the molecular formula C25H29N3O7S2 and a molecular weight of 547.66 g/mol. Its IUPAC name is ethyl 2-[2-[7-(1-methoxypropan-2-yloxy)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[7-(1-methoxypropan-2-yloxy)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetate
• PubChem CID: 66897908
• Molecular Formula: C25H29N3O7S2
• Molecular Weight: 547.66 g/mol
• Exact Mass: 547.14
• IUPAC Name: ethyl 2-[2-[7-(1-methoxypropan-2-yloxy)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetate
• SMILES: CCOC(=O)CC1CN=C(c2cc3cc(Oc4ccc(S(C)(=O)=O)nc4)cc(OC(C)COC)c3[nH]2)S1
• InChI: InChI=1S/C25H29N3O7S2/c1-5-33-23(29)11-19-13-27-25(36-19)20-9-16-8-18(10-21(24(16)28-20)34-15(2)14-32-3)35-17-6-7-22(26-12-17)37(4,30)31/h6-10,12,15,19,28H,5,11,13-14H2,1-4H3
• InChIKey: JCVLBAISLOKDQN-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 129.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.66
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[2-[7-(1-methoxypropan-2-yloxy)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetate (CID 66897908) is ethyl 2-[2-[7-(1-methoxypropan-2-yloxy)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetate.

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

The canonical SMILES for ethyl 2-[2-[7-(1-methoxypropan-2-yloxy)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetate is CCOC(=O)CC1CN=C(c2cc3cc(Oc4ccc(S(C)(=O)=O)nc4)cc(OC(C)COC)c3[nH]2)S1.

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

The InChIKey is JCVLBAISLOKDQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O7S2/c1-5-33-23(29)11-19-13-27-25(36-19)20-9-16-8-18(10-21(24(16)28-20)34-15(2)14-32-3)35-17-6-7-22(26-12-17)37(4,30)31/h6-10,12,15,19,28H,5,11,13-14H2,1-4H3.

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

ethyl 2-[2-[7-(1-methoxypropan-2-yloxy)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetate has a molecular weight of 547.66 g/mol, XLogP of 3.99, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[7-(1-methoxypropan-2-yloxy)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetate is sourced from PubChem (CID 66897908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).