ethyl (2S)-3-(1H-indol-3-yl)-2-[[2-methyl-5-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]propanoate

C24H27N3O5S — CID 29093438

IUPACethyl (2S)-3-(1H-indol-3-yl)-2-[[2-methyl-5-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]propanoate
SMILESCCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1cc(N2CCCC2=O)ccc1C
InChIInChI=1S/C24H27N3O5S/c1-3-32-24(29)21(13-17-15-25-20-8-5-4-7-19(17)20)26-33(30,31)22-14-18(11-10-16(22)2)27-12-6-9-23(27)28/h4-5,7-8,10-11,14-15,21,25-26H,3,6,9,12-13H2,1-2H3/t21-/m0/s1
InChIKeyOOWWPONBEOMMJZ-NRFANRHFSA-N
MW469.56 g/mol
LogP3.06
Rot. Bonds8

About ethyl (2S)-3-(1H-indol-3-yl)-2-[[2-methyl-5-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]propanoate

ethyl (2S)-3-(1H-indol-3-yl)-2-[[2-methyl-5-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]propanoate (PubChem CID 29093438) has the molecular formula C24H27N3O5S and a molecular weight of 469.56 g/mol. Its IUPAC name is ethyl (2S)-3-(1H-indol-3-yl)-2-[[2-methyl-5-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-3-(1H-indol-3-yl)-2-[[2-methyl-5-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]propanoate
PubChem CID29093438
Molecular FormulaC24H27N3O5S
Molecular Weight469.56 g/mol
Exact Mass469.17
IUPAC Nameethyl (2S)-3-(1H-indol-3-yl)-2-[[2-methyl-5-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]propanoate
SMILESCCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1cc(N2CCCC2=O)ccc1C
InChIInChI=1S/C24H27N3O5S/c1-3-32-24(29)21(13-17-15-25-20-8-5-4-7-19(17)20)26-33(30,31)22-14-18(11-10-16(22)2)27-12-6-9-23(27)28/h4-5,7-8,10-11,14-15,21,25-26H,3,6,9,12-13H2,1-2H3/t21-/m0/s1
InChIKeyOOWWPONBEOMMJZ-NRFANRHFSA-N
XLogP3.06
TPSA108.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl (2S)-3-(1H-indol-3-yl)-2-[[2-methyl-5-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]propanoate with MolForge

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Related Compounds

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ethyl 2-amino-3-(1H-indol-3-yl)propanoate chloride
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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-(1H-indol-3-yl)-2-[[2-methyl-5-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]propanoate?
The IUPAC name of ethyl (2S)-3-(1H-indol-3-yl)-2-[[2-methyl-5-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]propanoate (CID 29093438) is ethyl (2S)-3-(1H-indol-3-yl)-2-[[2-methyl-5-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]propanoate.
What is the SMILES notation for ethyl (2S)-3-(1H-indol-3-yl)-2-[[2-methyl-5-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]propanoate?
The canonical SMILES for ethyl (2S)-3-(1H-indol-3-yl)-2-[[2-methyl-5-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]propanoate is CCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1cc(N2CCCC2=O)ccc1C.
What is the InChIKey of ethyl (2S)-3-(1H-indol-3-yl)-2-[[2-methyl-5-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]propanoate?
The InChIKey is OOWWPONBEOMMJZ-NRFANRHFSA-N. The full InChI is InChI=1S/C24H27N3O5S/c1-3-32-24(29)21(13-17-15-25-20-8-5-4-7-19(17)20)26-33(30,31)22-14-18(11-10-16(22)2)27-12-6-9-23(27)28/h4-5,7-8,10-11,14-15,21,25-26H,3,6,9,12-13H2,1-2H3/t21-/m0/s1.
What are the key properties of ethyl (2S)-3-(1H-indol-3-yl)-2-[[2-methyl-5-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]propanoate?
ethyl (2S)-3-(1H-indol-3-yl)-2-[[2-methyl-5-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]propanoate has a molecular weight of 469.56 g/mol, XLogP of 3.06, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3-(1H-indol-3-yl)-2-[[2-methyl-5-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]propanoate is sourced from PubChem (CID 29093438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).