[3-[2-[2-(1-methoxyethyl)-3-pyridinyl]-1-[2-(oxan-4-yloxy)ethyl]-5-(1,3-thiazol-4-yl)indol-3-yl]-2,2-dimethylpropyl] acetate

C33H41N3O5S — CID 176980084

About [3-[2-[2-(1-methoxyethyl)-3-pyridinyl]-1-[2-(oxan-4-yloxy)ethyl]-5-(1,3-thiazol-4-yl)indol-3-yl]-2,2-dimethylpropyl] acetate

[3-[2-[2-(1-methoxyethyl)-3-pyridinyl]-1-[2-(oxan-4-yloxy)ethyl]-5-(1,3-thiazol-4-yl)indol-3-yl]-2,2-dimethylpropyl] acetate (PubChem CID 176980084) has the molecular formula C33H41N3O5S and a molecular weight of 591.77 g/mol. Its IUPAC name is [3-[2-[2-(1-methoxyethyl)-3-pyridinyl]-1-[2-(oxan-4-yloxy)ethyl]-5-(1,3-thiazol-4-yl)indol-3-yl]-2,2-dimethylpropyl] acetate.

Molecular Properties

• Compound Name: [3-[2-[2-(1-methoxyethyl)-3-pyridinyl]-1-[2-(oxan-4-yloxy)ethyl]-5-(1,3-thiazol-4-yl)indol-3-yl]-2,2-dimethylpropyl] acetate
• PubChem CID: 176980084
• Molecular Formula: C33H41N3O5S
• Molecular Weight: 591.77 g/mol
• Exact Mass: 591.28
• IUPAC Name: [3-[2-[2-(1-methoxyethyl)-3-pyridinyl]-1-[2-(oxan-4-yloxy)ethyl]-5-(1,3-thiazol-4-yl)indol-3-yl]-2,2-dimethylpropyl] acetate
• SMILES: COC(C)c1ncccc1-c1c(CC(C)(C)COC(C)=O)c2cc(-c3cscn3)ccc2n1CCOC1CCOCC1
• InChI: InChI=1S/C33H41N3O5S/c1-22(38-5)31-26(7-6-12-34-31)32-28(18-33(3,4)20-41-23(2)37)27-17-24(29-19-42-21-35-29)8-9-30(27)36(32)13-16-40-25-10-14-39-15-11-25/h6-9,12,17,19,21-22,25H,10-11,13-16,18,20H2,1-5H3
• InChIKey: QNPNYZQBORJJLK-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 84.70 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.77
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [3-[2-[2-(1-methoxyethyl)-3-pyridinyl]-1-[2-(oxan-4-yloxy)ethyl]-5-(1,3-thiazol-4-yl)indol-3-yl]-2,2-dimethylpropyl] acetate?

The IUPAC name of [3-[2-[2-(1-methoxyethyl)-3-pyridinyl]-1-[2-(oxan-4-yloxy)ethyl]-5-(1,3-thiazol-4-yl)indol-3-yl]-2,2-dimethylpropyl] acetate (CID 176980084) is [3-[2-[2-(1-methoxyethyl)-3-pyridinyl]-1-[2-(oxan-4-yloxy)ethyl]-5-(1,3-thiazol-4-yl)indol-3-yl]-2,2-dimethylpropyl] acetate.

What is the SMILES notation for [3-[2-[2-(1-methoxyethyl)-3-pyridinyl]-1-[2-(oxan-4-yloxy)ethyl]-5-(1,3-thiazol-4-yl)indol-3-yl]-2,2-dimethylpropyl] acetate?

The canonical SMILES for [3-[2-[2-(1-methoxyethyl)-3-pyridinyl]-1-[2-(oxan-4-yloxy)ethyl]-5-(1,3-thiazol-4-yl)indol-3-yl]-2,2-dimethylpropyl] acetate is COC(C)c1ncccc1-c1c(CC(C)(C)COC(C)=O)c2cc(-c3cscn3)ccc2n1CCOC1CCOCC1.

What is the InChIKey of [3-[2-[2-(1-methoxyethyl)-3-pyridinyl]-1-[2-(oxan-4-yloxy)ethyl]-5-(1,3-thiazol-4-yl)indol-3-yl]-2,2-dimethylpropyl] acetate?

The InChIKey is QNPNYZQBORJJLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N3O5S/c1-22(38-5)31-26(7-6-12-34-31)32-28(18-33(3,4)20-41-23(2)37)27-17-24(29-19-42-21-35-29)8-9-30(27)36(32)13-16-40-25-10-14-39-15-11-25/h6-9,12,17,19,21-22,25H,10-11,13-16,18,20H2,1-5H3.

What are the key properties of [3-[2-[2-(1-methoxyethyl)-3-pyridinyl]-1-[2-(oxan-4-yloxy)ethyl]-5-(1,3-thiazol-4-yl)indol-3-yl]-2,2-dimethylpropyl] acetate?

[3-[2-[2-(1-methoxyethyl)-3-pyridinyl]-1-[2-(oxan-4-yloxy)ethyl]-5-(1,3-thiazol-4-yl)indol-3-yl]-2,2-dimethylpropyl] acetate has a molecular weight of 591.77 g/mol, XLogP of 6.86, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[2-(1-methoxyethyl)-3-pyridinyl]-1-[2-(oxan-4-yloxy)ethyl]-5-(1,3-thiazol-4-yl)indol-3-yl]-2,2-dimethylpropyl] acetate is sourced from PubChem (CID 176980084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).