[2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate

C22H21F2N3O6S — CID 55936465

About [2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate

[2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate (PubChem CID 55936465) has the molecular formula C22H21F2N3O6S and a molecular weight of 493.49 g/mol. Its IUPAC name is [2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate.

Molecular Properties

• Compound Name: [2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
• PubChem CID: 55936465
• Molecular Formula: C22H21F2N3O6S
• Molecular Weight: 493.49 g/mol
• Exact Mass: 493.11
• IUPAC Name: [2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
• SMILES: CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCC(=O)Nc1ccc(S(=O)(=O)C(F)F)cc1
• InChI: InChI=1S/C22H21F2N3O6S/c1-13(28)26-19(10-14-11-25-18-5-3-2-4-17(14)18)21(30)33-12-20(29)27-15-6-8-16(9-7-15)34(31,32)22(23)24/h2-9,11,19,22,25H,10,12H2,1H3,(H,26,28)(H,27,29)/t19-/m0/s1
• InChIKey: MYWKYSOJULUZIO-IBGZPJMESA-N
• XLogP: 2.39
• TPSA: 134.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.49
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate?

The IUPAC name of [2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate (CID 55936465) is [2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate.

What is the SMILES notation for [2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate?

The canonical SMILES for [2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate is CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCC(=O)Nc1ccc(S(=O)(=O)C(F)F)cc1.

What is the InChIKey of [2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate?

The InChIKey is MYWKYSOJULUZIO-IBGZPJMESA-N. The full InChI is InChI=1S/C22H21F2N3O6S/c1-13(28)26-19(10-14-11-25-18-5-3-2-4-17(14)18)21(30)33-12-20(29)27-15-6-8-16(9-7-15)34(31,32)22(23)24/h2-9,11,19,22,25H,10,12H2,1H3,(H,26,28)(H,27,29)/t19-/m0/s1.

What are the key properties of [2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate?

[2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate has a molecular weight of 493.49 g/mol, XLogP of 2.39, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 55936465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).