[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] (2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate

C21H24N2O5S — CID 9064306

About [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] (2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate

[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] (2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate (PubChem CID 9064306) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] (2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate.

Molecular Properties

• Compound Name: [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] (2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
• PubChem CID: 9064306
• Molecular Formula: C21H24N2O5S
• Molecular Weight: 416.50 g/mol
• Exact Mass: 416.14
• IUPAC Name: [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] (2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
• SMILES: Cc1cccc(NC(=O)[C@H](C)OC(=O)c2ccc3c(c2)C[C@H](C)N3S(C)(=O)=O)c1
• InChI: InChI=1S/C21H24N2O5S/c1-13-6-5-7-18(10-13)22-20(24)15(3)28-21(25)16-8-9-19-17(12-16)11-14(2)23(19)29(4,26)27/h5-10,12,14-15H,11H2,1-4H3,(H,22,24)/t14-,15-/m0/s1
• InChIKey: SSWDMPSIUUGJBG-GJZGRUSLSA-N
• XLogP: 2.89
• TPSA: 92.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.50
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] (2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?

The IUPAC name of [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] (2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate (CID 9064306) is [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] (2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate.

What is the SMILES notation for [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] (2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?

The canonical SMILES for [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] (2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate is Cc1cccc(NC(=O)[C@H](C)OC(=O)c2ccc3c(c2)C[C@H](C)N3S(C)(=O)=O)c1.

What is the InChIKey of [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] (2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?

The InChIKey is SSWDMPSIUUGJBG-GJZGRUSLSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-13-6-5-7-18(10-13)22-20(24)15(3)28-21(25)16-8-9-19-17(12-16)11-14(2)23(19)29(4,26)27/h5-10,12,14-15H,11H2,1-4H3,(H,22,24)/t14-,15-/m0/s1.

What are the key properties of [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] (2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?

[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] (2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate has a molecular weight of 416.50 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] (2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate is sourced from PubChem (CID 9064306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).