2-[1-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]indol-3-yl]sulfanyl-N-(2-phenylethyl)acetamide

C26H31N3O3S — CID 40940106

About 2-[1-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]indol-3-yl]sulfanyl-N-(2-phenylethyl)acetamide

2-[1-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]indol-3-yl]sulfanyl-N-(2-phenylethyl)acetamide (PubChem CID 40940106) has the molecular formula C26H31N3O3S and a molecular weight of 465.62 g/mol. Its IUPAC name is 2-[1-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]indol-3-yl]sulfanyl-N-(2-phenylethyl)acetamide.

Molecular Properties

• Compound Name: 2-[1-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]indol-3-yl]sulfanyl-N-(2-phenylethyl)acetamide
• PubChem CID: 40940106
• Molecular Formula: C26H31N3O3S
• Molecular Weight: 465.62 g/mol
• Exact Mass: 465.21
• IUPAC Name: 2-[1-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]indol-3-yl]sulfanyl-N-(2-phenylethyl)acetamide
• SMILES: C[C@@H]1CN(C(=O)Cn2cc(SCC(=O)NCCc3ccccc3)c3ccccc32)C[C@@H](C)O1
• InChI: InChI=1S/C26H31N3O3S/c1-19-14-29(15-20(2)32-19)26(31)17-28-16-24(22-10-6-7-11-23(22)28)33-18-25(30)27-13-12-21-8-4-3-5-9-21/h3-11,16,19-20H,12-15,17-18H2,1-2H3,(H,27,30)/t19-,20-/m1/s1
• InChIKey: SHGZWNLABKDQJN-WOJBJXKFSA-N
• XLogP: 3.73
• TPSA: 63.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.62
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]indol-3-yl]sulfanyl-N-(2-phenylethyl)acetamide?

The IUPAC name of 2-[1-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]indol-3-yl]sulfanyl-N-(2-phenylethyl)acetamide (CID 40940106) is 2-[1-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]indol-3-yl]sulfanyl-N-(2-phenylethyl)acetamide.

What is the SMILES notation for 2-[1-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]indol-3-yl]sulfanyl-N-(2-phenylethyl)acetamide?

The canonical SMILES for 2-[1-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]indol-3-yl]sulfanyl-N-(2-phenylethyl)acetamide is C[C@@H]1CN(C(=O)Cn2cc(SCC(=O)NCCc3ccccc3)c3ccccc32)C[C@@H](C)O1.

What is the InChIKey of 2-[1-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]indol-3-yl]sulfanyl-N-(2-phenylethyl)acetamide?

The InChIKey is SHGZWNLABKDQJN-WOJBJXKFSA-N. The full InChI is InChI=1S/C26H31N3O3S/c1-19-14-29(15-20(2)32-19)26(31)17-28-16-24(22-10-6-7-11-23(22)28)33-18-25(30)27-13-12-21-8-4-3-5-9-21/h3-11,16,19-20H,12-15,17-18H2,1-2H3,(H,27,30)/t19-,20-/m1/s1.

What are the key properties of 2-[1-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]indol-3-yl]sulfanyl-N-(2-phenylethyl)acetamide?

2-[1-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]indol-3-yl]sulfanyl-N-(2-phenylethyl)acetamide has a molecular weight of 465.62 g/mol, XLogP of 3.73, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]indol-3-yl]sulfanyl-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 40940106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).