2-[3-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanylindol-1-yl]-1-piperidin-1-ylethanone

C23H31N3O3S — CID 40649565

About 2-[3-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanylindol-1-yl]-1-piperidin-1-ylethanone

2-[3-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanylindol-1-yl]-1-piperidin-1-ylethanone (PubChem CID 40649565) has the molecular formula C23H31N3O3S and a molecular weight of 429.59 g/mol. Its IUPAC name is 2-[3-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanylindol-1-yl]-1-piperidin-1-ylethanone.

Molecular Properties

• Compound Name: 2-[3-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanylindol-1-yl]-1-piperidin-1-ylethanone
• PubChem CID: 40649565
• Molecular Formula: C23H31N3O3S
• Molecular Weight: 429.59 g/mol
• Exact Mass: 429.21
• IUPAC Name: 2-[3-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanylindol-1-yl]-1-piperidin-1-ylethanone
• SMILES: C[C@@H]1CN(C(=O)CSc2cn(CC(=O)N3CCCCC3)c3ccccc23)C[C@@H](C)O1
• InChI: InChI=1S/C23H31N3O3S/c1-17-12-26(13-18(2)29-17)23(28)16-30-21-14-25(20-9-5-4-8-19(20)21)15-22(27)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: ZBTPBZGZGHTYIW-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 2-[3-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanylindol-1-yl]-1-piperidin-1-ylethanone?

The IUPAC name of 2-[3-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanylindol-1-yl]-1-piperidin-1-ylethanone (CID 40649565) is 2-[3-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanylindol-1-yl]-1-piperidin-1-ylethanone.

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

The canonical SMILES for 2-[3-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanylindol-1-yl]-1-piperidin-1-ylethanone is C[C@@H]1CN(C(=O)CSc2cn(CC(=O)N3CCCCC3)c3ccccc23)C[C@@H](C)O1.

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

The InChIKey is ZBTPBZGZGHTYIW-QZTJIDSGSA-N. The full InChI is InChI=1S/C23H31N3O3S/c1-17-12-26(13-18(2)29-17)23(28)16-30-21-14-25(20-9-5-4-8-19(20)21)15-22(27)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 2-[3-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanylindol-1-yl]-1-piperidin-1-ylethanone?

2-[3-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanylindol-1-yl]-1-piperidin-1-ylethanone 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 2-[3-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanylindol-1-yl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 40649565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).