[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate

C21H20N2O4S — CID 2122722

IUPAC[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
SMILESCc1[nH]c2ccccc2c1C(=O)COC(=O)[C@@H]1CCCN1C(=O)c1cccs1
InChIInChI=1S/C21H20N2O4S/c1-13-19(14-6-2-3-7-15(14)22-13)17(24)12-27-21(26)16-8-4-10-23(16)20(25)18-9-5-11-28-18/h2-3,5-7,9,11,16,22H,4,8,10,12H2,1H3/t16-/m0/s1
InChIKeyMPEBYPZNGIFSDT-INIZCTEOSA-N
MW396.47 g/mol
LogP3.57
Rot. Bonds5

About [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate

[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate (PubChem CID 2122722) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
PubChem CID2122722
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC Name[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
SMILESCc1[nH]c2ccccc2c1C(=O)COC(=O)[C@@H]1CCCN1C(=O)c1cccs1
InChIInChI=1S/C21H20N2O4S/c1-13-19(14-6-2-3-7-15(14)22-13)17(24)12-27-21(26)16-8-4-10-23(16)20(25)18-9-5-11-28-18/h2-3,5-7,9,11,16,22H,4,8,10,12H2,1H3/t16-/m0/s1
InChIKeyMPEBYPZNGIFSDT-INIZCTEOSA-N
XLogP3.57
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate (CID 2122722) is [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate is Cc1[nH]c2ccccc2c1C(=O)COC(=O)[C@@H]1CCCN1C(=O)c1cccs1.
What is the InChIKey of [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
The InChIKey is MPEBYPZNGIFSDT-INIZCTEOSA-N. The full InChI is InChI=1S/C21H20N2O4S/c1-13-19(14-6-2-3-7-15(14)22-13)17(24)12-27-21(26)16-8-4-10-23(16)20(25)18-9-5-11-28-18/h2-3,5-7,9,11,16,22H,4,8,10,12H2,1H3/t16-/m0/s1.
What are the key properties of [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate has a molecular weight of 396.47 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 2122722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).