1-[5-[3-(azepan-1-yl)piperidin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone

C22H33N3O3S — CID 86900571

About 1-[5-[3-(azepan-1-yl)piperidin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone

1-[5-[3-(azepan-1-yl)piperidin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone (PubChem CID 86900571) has the molecular formula C22H33N3O3S and a molecular weight of 419.59 g/mol. Its IUPAC name is 1-[5-[3-(azepan-1-yl)piperidin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[5-[3-(azepan-1-yl)piperidin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone
• PubChem CID: 86900571
• Molecular Formula: C22H33N3O3S
• Molecular Weight: 419.59 g/mol
• Exact Mass: 419.22
• IUPAC Name: 1-[5-[3-(azepan-1-yl)piperidin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone
• SMILES: CC(=O)N1c2ccc(S(=O)(=O)N3CCCC(N4CCCCCC4)C3)cc2CC1C
• InChI: InChI=1S/C22H33N3O3S/c1-17-14-19-15-21(9-10-22(19)25(17)18(2)26)29(27,28)24-13-7-8-20(16-24)23-11-5-3-4-6-12-23/h9-10,15,17,20H,3-8,11-14,16H2,1-2H3
• InChIKey: BGZQYPIUEUYPJR-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 60.93 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.59
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-(azepan-1-yl)piperidin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone?

The IUPAC name of 1-[5-[3-(azepan-1-yl)piperidin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone (CID 86900571) is 1-[5-[3-(azepan-1-yl)piperidin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone.

What is the SMILES notation for 1-[5-[3-(azepan-1-yl)piperidin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone?

The canonical SMILES for 1-[5-[3-(azepan-1-yl)piperidin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone is CC(=O)N1c2ccc(S(=O)(=O)N3CCCC(N4CCCCCC4)C3)cc2CC1C.

What is the InChIKey of 1-[5-[3-(azepan-1-yl)piperidin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone?

The InChIKey is BGZQYPIUEUYPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O3S/c1-17-14-19-15-21(9-10-22(19)25(17)18(2)26)29(27,28)24-13-7-8-20(16-24)23-11-5-3-4-6-12-23/h9-10,15,17,20H,3-8,11-14,16H2,1-2H3.

What are the key properties of 1-[5-[3-(azepan-1-yl)piperidin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone?

1-[5-[3-(azepan-1-yl)piperidin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone has a molecular weight of 419.59 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[3-(azepan-1-yl)piperidin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone is sourced from PubChem (CID 86900571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).