N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2-(2-oxo-1,3-dihydroindol-6-yl)acetamide;sulfane

C23H31N3O3S2 — CID 157242567

About N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2-(2-oxo-1,3-dihydroindol-6-yl)acetamide;sulfane

N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2-(2-oxo-1,3-dihydroindol-6-yl)acetamide;sulfane (PubChem CID 157242567) has the molecular formula C23H31N3O3S2 and a molecular weight of 461.65 g/mol. Its IUPAC name is N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2-(2-oxo-1,3-dihydroindol-6-yl)acetamide;sulfane.

Molecular Properties

• Compound Name: N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2-(2-oxo-1,3-dihydroindol-6-yl)acetamide;sulfane
• PubChem CID: 157242567
• Molecular Formula: C23H31N3O3S2
• Molecular Weight: 461.65 g/mol
• Exact Mass: 461.18
• IUPAC Name: N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2-(2-oxo-1,3-dihydroindol-6-yl)acetamide;sulfane
• SMILES: CN(C(=O)Cc1ccc2c(c1)NC(=O)C2)[C@H](CN1CC[C@H](O)C1)c1ccccc1.S.S
• InChI: InChI=1S/C23H27N3O3.2H2S/c1-25(23(29)12-16-7-8-18-13-22(28)24-20(18)11-16)21(17-5-3-2-4-6-17)15-26-10-9-19(27)14-26;;/h2-8,11,19,21,27H,9-10,12-15H2,1H3,(H,24,28);2*1H2/t19-,21+;;/m0../s1
• InChIKey: AVJLYVUBPGSNLO-OYQUNXGCSA-N
• XLogP: 2.22
• TPSA: 72.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.65
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2-(2-oxo-1,3-dihydroindol-6-yl)acetamide;sulfane?

The IUPAC name of N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2-(2-oxo-1,3-dihydroindol-6-yl)acetamide;sulfane (CID 157242567) is N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2-(2-oxo-1,3-dihydroindol-6-yl)acetamide;sulfane.

What is the SMILES notation for N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2-(2-oxo-1,3-dihydroindol-6-yl)acetamide;sulfane?

The canonical SMILES for N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2-(2-oxo-1,3-dihydroindol-6-yl)acetamide;sulfane is CN(C(=O)Cc1ccc2c(c1)NC(=O)C2)[C@H](CN1CC[C@H](O)C1)c1ccccc1.S.S.

What is the InChIKey of N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2-(2-oxo-1,3-dihydroindol-6-yl)acetamide;sulfane?

The InChIKey is AVJLYVUBPGSNLO-OYQUNXGCSA-N. The full InChI is InChI=1S/C23H27N3O3.2H2S/c1-25(23(29)12-16-7-8-18-13-22(28)24-20(18)11-16)21(17-5-3-2-4-6-17)15-26-10-9-19(27)14-26;;/h2-8,11,19,21,27H,9-10,12-15H2,1H3,(H,24,28);2*1H2/t19-,21+;;/m0../s1.

What are the key properties of N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2-(2-oxo-1,3-dihydroindol-6-yl)acetamide;sulfane?

N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2-(2-oxo-1,3-dihydroindol-6-yl)acetamide;sulfane has a molecular weight of 461.65 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2-(2-oxo-1,3-dihydroindol-6-yl)acetamide;sulfane is sourced from PubChem (CID 157242567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).