ethyl (2S,3R)-3-cyano-2-(1H-indol-3-yl)-5-oxo-1-prop-2-enylpyrrolidine-3-carboxylate

C19H19N3O3 — CID 135018246

IUPACethyl (2S,3R)-3-cyano-2-(1H-indol-3-yl)-5-oxo-1-prop-2-enylpyrrolidine-3-carboxylate
SMILESC=CCN1C(=O)C[C@@](C#N)(C(=O)OCC)[C@@H]1c1c[nH]c2ccccc12
InChIInChI=1S/C19H19N3O3/c1-3-9-22-16(23)10-19(12-20,18(24)25-4-2)17(22)14-11-21-15-8-6-5-7-13(14)15/h3,5-8,11,17,21H,1,4,9-10H2,2H3/t17-,19-/m0/s1
InChIKeyKJFPTASFISOGMB-HKUYNNGSSA-N
MW337.38 g/mol
LogP2.70
Rot. Bonds5

About ethyl (2S,3R)-3-cyano-2-(1H-indol-3-yl)-5-oxo-1-prop-2-enylpyrrolidine-3-carboxylate

ethyl (2S,3R)-3-cyano-2-(1H-indol-3-yl)-5-oxo-1-prop-2-enylpyrrolidine-3-carboxylate (PubChem CID 135018246) has the molecular formula C19H19N3O3 and a molecular weight of 337.38 g/mol. Its IUPAC name is ethyl (2S,3R)-3-cyano-2-(1H-indol-3-yl)-5-oxo-1-prop-2-enylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3R)-3-cyano-2-(1H-indol-3-yl)-5-oxo-1-prop-2-enylpyrrolidine-3-carboxylate
PubChem CID135018246
Molecular FormulaC19H19N3O3
Molecular Weight337.38 g/mol
Exact Mass337.14
IUPAC Nameethyl (2S,3R)-3-cyano-2-(1H-indol-3-yl)-5-oxo-1-prop-2-enylpyrrolidine-3-carboxylate
SMILESC=CCN1C(=O)C[C@@](C#N)(C(=O)OCC)[C@@H]1c1c[nH]c2ccccc12
InChIInChI=1S/C19H19N3O3/c1-3-9-22-16(23)10-19(12-20,18(24)25-4-2)17(22)14-11-21-15-8-6-5-7-13(14)15/h3,5-8,11,17,21H,1,4,9-10H2,2H3/t17-,19-/m0/s1
InChIKeyKJFPTASFISOGMB-HKUYNNGSSA-N
XLogP2.70
TPSA86.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl (2S,3R)-3-cyano-2-(1H-indol-3-yl)-5-oxo-1-prop-2-enylpyrrolidine-3-carboxylate with MolForge

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Related Compounds

Bq-123
CID 443289
L-Tryptophan, methyl ester
CID 77980
Methyl DL-tryptophanate
CID 122205
Pyroglutamylasparaginyltryptophan
CID 446808
Ethyl 4-(1h-indol-3-yl)butanoate
CID 292652
methyl 2-acetamido-3-(1H-indol-3-yl)propanoate
CID 582449
CID 1550278
CID 1550278
Aspartyltryptophan
CID 9948926
Prolyltryptophan
CID 18218238
Methyl 3-(1H-indol-3-yl)propanoate
CID 21711
ethyl 1-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]-3-(pyridin-2-ylmethyl)piperidine-3-carboxylate
CID 10459315
ethyl (3S)-1-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]-3-(pyridin-2-ylmethyl)piperidine-3-carboxylate
CID 44294881

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-3-cyano-2-(1H-indol-3-yl)-5-oxo-1-prop-2-enylpyrrolidine-3-carboxylate?
The IUPAC name of ethyl (2S,3R)-3-cyano-2-(1H-indol-3-yl)-5-oxo-1-prop-2-enylpyrrolidine-3-carboxylate (CID 135018246) is ethyl (2S,3R)-3-cyano-2-(1H-indol-3-yl)-5-oxo-1-prop-2-enylpyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl (2S,3R)-3-cyano-2-(1H-indol-3-yl)-5-oxo-1-prop-2-enylpyrrolidine-3-carboxylate?
The canonical SMILES for ethyl (2S,3R)-3-cyano-2-(1H-indol-3-yl)-5-oxo-1-prop-2-enylpyrrolidine-3-carboxylate is C=CCN1C(=O)C[C@@](C#N)(C(=O)OCC)[C@@H]1c1c[nH]c2ccccc12.
What is the InChIKey of ethyl (2S,3R)-3-cyano-2-(1H-indol-3-yl)-5-oxo-1-prop-2-enylpyrrolidine-3-carboxylate?
The InChIKey is KJFPTASFISOGMB-HKUYNNGSSA-N. The full InChI is InChI=1S/C19H19N3O3/c1-3-9-22-16(23)10-19(12-20,18(24)25-4-2)17(22)14-11-21-15-8-6-5-7-13(14)15/h3,5-8,11,17,21H,1,4,9-10H2,2H3/t17-,19-/m0/s1.
What are the key properties of ethyl (2S,3R)-3-cyano-2-(1H-indol-3-yl)-5-oxo-1-prop-2-enylpyrrolidine-3-carboxylate?
ethyl (2S,3R)-3-cyano-2-(1H-indol-3-yl)-5-oxo-1-prop-2-enylpyrrolidine-3-carboxylate has a molecular weight of 337.38 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-3-cyano-2-(1H-indol-3-yl)-5-oxo-1-prop-2-enylpyrrolidine-3-carboxylate is sourced from PubChem (CID 135018246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).