1-[(2S)-5-[(1S)-1-hydroxy-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-2-methyl-2,3-dihydroindol-1-yl]ethanone

C22H28N4O2 — CID 51593339

About 1-[(2S)-5-[(1S)-1-hydroxy-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-2-methyl-2,3-dihydroindol-1-yl]ethanone

1-[(2S)-5-[(1S)-1-hydroxy-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-2-methyl-2,3-dihydroindol-1-yl]ethanone (PubChem CID 51593339) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is 1-[(2S)-5-[(1S)-1-hydroxy-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-2-methyl-2,3-dihydroindol-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(2S)-5-[(1S)-1-hydroxy-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-2-methyl-2,3-dihydroindol-1-yl]ethanone
• PubChem CID: 51593339
• Molecular Formula: C22H28N4O2
• Molecular Weight: 380.49 g/mol
• Exact Mass: 380.22
• IUPAC Name: 1-[(2S)-5-[(1S)-1-hydroxy-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-2-methyl-2,3-dihydroindol-1-yl]ethanone
• SMILES: CC(=O)N1c2ccc([C@H](O)CN3CCN(c4ccccn4)CC3)cc2C[C@@H]1C
• InChI: InChI=1S/C22H28N4O2/c1-16-13-19-14-18(6-7-20(19)26(16)17(2)27)21(28)15-24-9-11-25(12-10-24)22-5-3-4-8-23-22/h3-8,14,16,21,28H,9-13,15H2,1-2H3/t16-,21+/m0/s1
• InChIKey: MLQBEAMXCKKMAK-HRAATJIYSA-N
• XLogP: 2.23
• TPSA: 59.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.49
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-5-[(1S)-1-hydroxy-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-2-methyl-2,3-dihydroindol-1-yl]ethanone?

The IUPAC name of 1-[(2S)-5-[(1S)-1-hydroxy-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-2-methyl-2,3-dihydroindol-1-yl]ethanone (CID 51593339) is 1-[(2S)-5-[(1S)-1-hydroxy-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-2-methyl-2,3-dihydroindol-1-yl]ethanone.

What is the SMILES notation for 1-[(2S)-5-[(1S)-1-hydroxy-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-2-methyl-2,3-dihydroindol-1-yl]ethanone?

The canonical SMILES for 1-[(2S)-5-[(1S)-1-hydroxy-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-2-methyl-2,3-dihydroindol-1-yl]ethanone is CC(=O)N1c2ccc([C@H](O)CN3CCN(c4ccccn4)CC3)cc2C[C@@H]1C.

What is the InChIKey of 1-[(2S)-5-[(1S)-1-hydroxy-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-2-methyl-2,3-dihydroindol-1-yl]ethanone?

The InChIKey is MLQBEAMXCKKMAK-HRAATJIYSA-N. The full InChI is InChI=1S/C22H28N4O2/c1-16-13-19-14-18(6-7-20(19)26(16)17(2)27)21(28)15-24-9-11-25(12-10-24)22-5-3-4-8-23-22/h3-8,14,16,21,28H,9-13,15H2,1-2H3/t16-,21+/m0/s1.

What are the key properties of 1-[(2S)-5-[(1S)-1-hydroxy-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-2-methyl-2,3-dihydroindol-1-yl]ethanone?

1-[(2S)-5-[(1S)-1-hydroxy-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-2-methyl-2,3-dihydroindol-1-yl]ethanone has a molecular weight of 380.49 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-5-[(1S)-1-hydroxy-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-2-methyl-2,3-dihydroindol-1-yl]ethanone is sourced from PubChem (CID 51593339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).