[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate

C23H28N2O5S — CID 42965395

About [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate

[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate (PubChem CID 42965395) has the molecular formula C23H28N2O5S and a molecular weight of 444.55 g/mol. Its IUPAC name is [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate.

Molecular Properties

• Compound Name: [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
• PubChem CID: 42965395
• Molecular Formula: C23H28N2O5S
• Molecular Weight: 444.55 g/mol
• Exact Mass: 444.17
• IUPAC Name: [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
• SMILES: CC(C)C(C)NC(=O)COC(=O)c1cccc(S(=O)(=O)N2c3ccccc3CC2C)c1
• InChI: InChI=1S/C23H28N2O5S/c1-15(2)17(4)24-22(26)14-30-23(27)19-9-7-10-20(13-19)31(28,29)25-16(3)12-18-8-5-6-11-21(18)25/h5-11,13,15-17H,12,14H2,1-4H3,(H,24,26)
• InChIKey: UWKPDDVDJXFTFJ-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 92.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.55
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate?

The IUPAC name of [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate (CID 42965395) is [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate.

What is the SMILES notation for [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate?

The canonical SMILES for [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate is CC(C)C(C)NC(=O)COC(=O)c1cccc(S(=O)(=O)N2c3ccccc3CC2C)c1.

What is the InChIKey of [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate?

The InChIKey is UWKPDDVDJXFTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5S/c1-15(2)17(4)24-22(26)14-30-23(27)19-9-7-10-20(13-19)31(28,29)25-16(3)12-18-8-5-6-11-21(18)25/h5-11,13,15-17H,12,14H2,1-4H3,(H,24,26).

What are the key properties of [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate?

[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate has a molecular weight of 444.55 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate is sourced from PubChem (CID 42965395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).