2,3-dihydroindol-1-yl-[(3S)-1-[[5-[(E)-2-(dimethylamino)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]methanone

C22H28N4O4S — CID 94243870

About 2,3-dihydroindol-1-yl-[(3S)-1-[[5-[(E)-2-(dimethylamino)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]methanone

2,3-dihydroindol-1-yl-[(3S)-1-[[5-[(E)-2-(dimethylamino)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]methanone (PubChem CID 94243870) has the molecular formula C22H28N4O4S and a molecular weight of 444.56 g/mol. Its IUPAC name is 2,3-dihydroindol-1-yl-[(3S)-1-[[5-[(E)-2-(dimethylamino)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]methanone.

Molecular Properties

• Compound Name: 2,3-dihydroindol-1-yl-[(3S)-1-[[5-[(E)-2-(dimethylamino)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]methanone
• PubChem CID: 94243870
• Molecular Formula: C22H28N4O4S
• Molecular Weight: 444.56 g/mol
• Exact Mass: 444.18
• IUPAC Name: 2,3-dihydroindol-1-yl-[(3S)-1-[[5-[(E)-2-(dimethylamino)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]methanone
• SMILES: Cc1noc(/C=C/N(C)C)c1S(=O)(=O)N1CCC[C@H](C(=O)N2CCc3ccccc32)C1
• InChI: InChI=1S/C22H28N4O4S/c1-16-21(20(30-23-16)11-13-24(2)3)31(28,29)25-12-6-8-18(15-25)22(27)26-14-10-17-7-4-5-9-19(17)26/h4-5,7,9,11,13,18H,6,8,10,12,14-15H2,1-3H3/b13-11+/t18-/m0/s1
• InChIKey: NAYWQDLADIKUBN-YLZCUGDYSA-N
• XLogP: 2.51
• TPSA: 86.96 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.56
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroindol-1-yl-[(3S)-1-[[5-[(E)-2-(dimethylamino)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]methanone?

The IUPAC name of 2,3-dihydroindol-1-yl-[(3S)-1-[[5-[(E)-2-(dimethylamino)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]methanone (CID 94243870) is 2,3-dihydroindol-1-yl-[(3S)-1-[[5-[(E)-2-(dimethylamino)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]methanone.

What is the SMILES notation for 2,3-dihydroindol-1-yl-[(3S)-1-[[5-[(E)-2-(dimethylamino)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]methanone?

The canonical SMILES for 2,3-dihydroindol-1-yl-[(3S)-1-[[5-[(E)-2-(dimethylamino)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]methanone is Cc1noc(/C=C/N(C)C)c1S(=O)(=O)N1CCC[C@H](C(=O)N2CCc3ccccc32)C1.

What is the InChIKey of 2,3-dihydroindol-1-yl-[(3S)-1-[[5-[(E)-2-(dimethylamino)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]methanone?

The InChIKey is NAYWQDLADIKUBN-YLZCUGDYSA-N. The full InChI is InChI=1S/C22H28N4O4S/c1-16-21(20(30-23-16)11-13-24(2)3)31(28,29)25-12-6-8-18(15-25)22(27)26-14-10-17-7-4-5-9-19(17)26/h4-5,7,9,11,13,18H,6,8,10,12,14-15H2,1-3H3/b13-11+/t18-/m0/s1.

What are the key properties of 2,3-dihydroindol-1-yl-[(3S)-1-[[5-[(E)-2-(dimethylamino)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]methanone?

2,3-dihydroindol-1-yl-[(3S)-1-[[5-[(E)-2-(dimethylamino)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]methanone has a molecular weight of 444.56 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dihydroindol-1-yl-[(3S)-1-[[5-[(E)-2-(dimethylamino)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]methanone is sourced from PubChem (CID 94243870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).