[2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] 3-methyl-2-[(2-phenylacetyl)amino]butanoate

C25H30N2O6S — CID 55373710

About [2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] 3-methyl-2-[(2-phenylacetyl)amino]butanoate

[2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] 3-methyl-2-[(2-phenylacetyl)amino]butanoate (PubChem CID 55373710) has the molecular formula C25H30N2O6S and a molecular weight of 486.59 g/mol. Its IUPAC name is [2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] 3-methyl-2-[(2-phenylacetyl)amino]butanoate.

Molecular Properties

• Compound Name: [2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] 3-methyl-2-[(2-phenylacetyl)amino]butanoate
• PubChem CID: 55373710
• Molecular Formula: C25H30N2O6S
• Molecular Weight: 486.59 g/mol
• Exact Mass: 486.18
• IUPAC Name: [2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] 3-methyl-2-[(2-phenylacetyl)amino]butanoate
• SMILES: CCS(=O)(=O)N1CCc2cc(C(=O)COC(=O)C(NC(=O)Cc3ccccc3)C(C)C)ccc21
• InChI: InChI=1S/C25H30N2O6S/c1-4-34(31,32)27-13-12-19-15-20(10-11-21(19)27)22(28)16-33-25(30)24(17(2)3)26-23(29)14-18-8-6-5-7-9-18/h5-11,15,17,24H,4,12-14,16H2,1-3H3,(H,26,29)
• InChIKey: NLNZPWQFPGJBRT-UHFFFAOYSA-N
• XLogP: 2.51
• TPSA: 109.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.59
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] 3-methyl-2-[(2-phenylacetyl)amino]butanoate?

The IUPAC name of [2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] 3-methyl-2-[(2-phenylacetyl)amino]butanoate (CID 55373710) is [2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] 3-methyl-2-[(2-phenylacetyl)amino]butanoate.

What is the SMILES notation for [2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] 3-methyl-2-[(2-phenylacetyl)amino]butanoate?

The canonical SMILES for [2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] 3-methyl-2-[(2-phenylacetyl)amino]butanoate is CCS(=O)(=O)N1CCc2cc(C(=O)COC(=O)C(NC(=O)Cc3ccccc3)C(C)C)ccc21.

What is the InChIKey of [2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] 3-methyl-2-[(2-phenylacetyl)amino]butanoate?

The InChIKey is NLNZPWQFPGJBRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O6S/c1-4-34(31,32)27-13-12-19-15-20(10-11-21(19)27)22(28)16-33-25(30)24(17(2)3)26-23(29)14-18-8-6-5-7-9-18/h5-11,15,17,24H,4,12-14,16H2,1-3H3,(H,26,29).

What are the key properties of [2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] 3-methyl-2-[(2-phenylacetyl)amino]butanoate?

[2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] 3-methyl-2-[(2-phenylacetyl)amino]butanoate has a molecular weight of 486.59 g/mol, XLogP of 2.51, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] 3-methyl-2-[(2-phenylacetyl)amino]butanoate is sourced from PubChem (CID 55373710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).