1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[3-(2-oxo-2-piperidin-1-ylethyl)sulfanylindol-1-yl]ethanone

C23H31N3O3S — CID 27603663

About 1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[3-(2-oxo-2-piperidin-1-ylethyl)sulfanylindol-1-yl]ethanone

1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[3-(2-oxo-2-piperidin-1-ylethyl)sulfanylindol-1-yl]ethanone (PubChem CID 27603663) has the molecular formula C23H31N3O3S and a molecular weight of 429.59 g/mol. Its IUPAC name is 1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[3-(2-oxo-2-piperidin-1-ylethyl)sulfanylindol-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[3-(2-oxo-2-piperidin-1-ylethyl)sulfanylindol-1-yl]ethanone
• PubChem CID: 27603663
• Molecular Formula: C23H31N3O3S
• Molecular Weight: 429.59 g/mol
• Exact Mass: 429.21
• IUPAC Name: 1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[3-(2-oxo-2-piperidin-1-ylethyl)sulfanylindol-1-yl]ethanone
• SMILES: C[C@@H]1CN(C(=O)Cn2cc(SCC(=O)N3CCCCC3)c3ccccc32)C[C@@H](C)O1
• InChI: InChI=1S/C23H31N3O3S/c1-17-12-26(13-18(2)29-17)22(27)15-25-14-21(19-8-4-5-9-20(19)25)30-16-23(28)24-10-6-3-7-11-24/h4-5,8-9,14,17-18H,3,6-7,10-13,15-16H2,1-2H3/t17-,18-/m1/s1
• InChIKey: JERBZAKKPOTILV-QZTJIDSGSA-N
• XLogP: 3.38
• TPSA: 54.78 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.59
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[3-(2-oxo-2-piperidin-1-ylethyl)sulfanylindol-1-yl]ethanone?

The IUPAC name of 1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[3-(2-oxo-2-piperidin-1-ylethyl)sulfanylindol-1-yl]ethanone (CID 27603663) is 1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[3-(2-oxo-2-piperidin-1-ylethyl)sulfanylindol-1-yl]ethanone.

What is the SMILES notation for 1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[3-(2-oxo-2-piperidin-1-ylethyl)sulfanylindol-1-yl]ethanone?

The canonical SMILES for 1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[3-(2-oxo-2-piperidin-1-ylethyl)sulfanylindol-1-yl]ethanone is C[C@@H]1CN(C(=O)Cn2cc(SCC(=O)N3CCCCC3)c3ccccc32)C[C@@H](C)O1.

What is the InChIKey of 1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[3-(2-oxo-2-piperidin-1-ylethyl)sulfanylindol-1-yl]ethanone?

The InChIKey is JERBZAKKPOTILV-QZTJIDSGSA-N. The full InChI is InChI=1S/C23H31N3O3S/c1-17-12-26(13-18(2)29-17)22(27)15-25-14-21(19-8-4-5-9-20(19)25)30-16-23(28)24-10-6-3-7-11-24/h4-5,8-9,14,17-18H,3,6-7,10-13,15-16H2,1-2H3/t17-,18-/m1/s1.

What are the key properties of 1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[3-(2-oxo-2-piperidin-1-ylethyl)sulfanylindol-1-yl]ethanone?

1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[3-(2-oxo-2-piperidin-1-ylethyl)sulfanylindol-1-yl]ethanone has a molecular weight of 429.59 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[3-(2-oxo-2-piperidin-1-ylethyl)sulfanylindol-1-yl]ethanone is sourced from PubChem (CID 27603663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).