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

C22H24N2O5S — CID 33404004

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

[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate (PubChem CID 33404004) has the molecular formula C22H24N2O5S and a molecular weight of 428.51 g/mol. Its IUPAC name is [2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate.

Molecular Properties

• Compound Name: [2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
• PubChem CID: 33404004
• Molecular Formula: C22H24N2O5S
• Molecular Weight: 428.51 g/mol
• Exact Mass: 428.14
• IUPAC Name: [2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
• SMILES: C[C@H]1Cc2ccccc2N1C(=O)COC(=O)c1ccc2c(c1)C[C@H](C)N2S(C)(=O)=O
• InChI: InChI=1S/C22H24N2O5S/c1-14-10-16-6-4-5-7-19(16)23(14)21(25)13-29-22(26)17-8-9-20-18(12-17)11-15(2)24(20)30(3,27)28/h4-9,12,14-15H,10-11,13H2,1-3H3/t14-,15-/m0/s1
• InChIKey: AGKHMJSRVDKRHV-GJZGRUSLSA-N
• XLogP: 2.53
• TPSA: 83.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.51
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of [2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate (CID 33404004) is [2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate.

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

The canonical SMILES for [2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate is C[C@H]1Cc2ccccc2N1C(=O)COC(=O)c1ccc2c(c1)C[C@H](C)N2S(C)(=O)=O.

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

The InChIKey is AGKHMJSRVDKRHV-GJZGRUSLSA-N. The full InChI is InChI=1S/C22H24N2O5S/c1-14-10-16-6-4-5-7-19(16)23(14)21(25)13-29-22(26)17-8-9-20-18(12-17)11-15(2)24(20)30(3,27)28/h4-9,12,14-15H,10-11,13H2,1-3H3/t14-,15-/m0/s1.

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

[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate has a molecular weight of 428.51 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate is sourced from PubChem (CID 33404004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).