[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (2S)-1-methylsulfonylpyrrolidine-2-carboxylate

C17H20N2O5S — CID 26002730

IUPAC[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (2S)-1-methylsulfonylpyrrolidine-2-carboxylate
SMILESC[C@@H](OC(=O)[C@@H]1CCCN1S(C)(=O)=O)C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C17H20N2O5S/c1-11(16(20)13-10-18-14-7-4-3-6-12(13)14)24-17(21)15-8-5-9-19(15)25(2,22)23/h3-4,6-7,10-11,15,18H,5,8-9H2,1-2H3/t11-,15+/m1/s1
InChIKeyWRMBZXKHJBYIIB-ABAIWWIYSA-N
MW364.42 g/mol
LogP1.71
Rot. Bonds5

About [(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (2S)-1-methylsulfonylpyrrolidine-2-carboxylate

[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (2S)-1-methylsulfonylpyrrolidine-2-carboxylate (PubChem CID 26002730) has the molecular formula C17H20N2O5S and a molecular weight of 364.42 g/mol. Its IUPAC name is [(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (2S)-1-methylsulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (2S)-1-methylsulfonylpyrrolidine-2-carboxylate
PubChem CID26002730
Molecular FormulaC17H20N2O5S
Molecular Weight364.42 g/mol
Exact Mass364.11
IUPAC Name[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (2S)-1-methylsulfonylpyrrolidine-2-carboxylate
SMILESC[C@@H](OC(=O)[C@@H]1CCCN1S(C)(=O)=O)C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C17H20N2O5S/c1-11(16(20)13-10-18-14-7-4-3-6-12(13)14)24-17(21)15-8-5-9-19(15)25(2,22)23/h3-4,6-7,10-11,15,18H,5,8-9H2,1-2H3/t11-,15+/m1/s1
InChIKeyWRMBZXKHJBYIIB-ABAIWWIYSA-N
XLogP1.71
TPSA96.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (2S)-1-methylsulfonylpyrrolidine-2-carboxylate?
The IUPAC name of [(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (2S)-1-methylsulfonylpyrrolidine-2-carboxylate (CID 26002730) is [(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (2S)-1-methylsulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for [(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (2S)-1-methylsulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for [(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (2S)-1-methylsulfonylpyrrolidine-2-carboxylate is C[C@@H](OC(=O)[C@@H]1CCCN1S(C)(=O)=O)C(=O)c1c[nH]c2ccccc12.
What is the InChIKey of [(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (2S)-1-methylsulfonylpyrrolidine-2-carboxylate?
The InChIKey is WRMBZXKHJBYIIB-ABAIWWIYSA-N. The full InChI is InChI=1S/C17H20N2O5S/c1-11(16(20)13-10-18-14-7-4-3-6-12(13)14)24-17(21)15-8-5-9-19(15)25(2,22)23/h3-4,6-7,10-11,15,18H,5,8-9H2,1-2H3/t11-,15+/m1/s1.
What are the key properties of [(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (2S)-1-methylsulfonylpyrrolidine-2-carboxylate?
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (2S)-1-methylsulfonylpyrrolidine-2-carboxylate has a molecular weight of 364.42 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (2S)-1-methylsulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 26002730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).