ethyl (2R)-2-cyano-3-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]iminopropanoate

C22H21N3O2 — CID 8812264

IUPACethyl (2R)-2-cyano-3-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]iminopropanoate
SMILESCCOC(=O)[C@@H](C#N)/C=N/C[C@@H](c1ccccc1)c1c[nH]c2ccccc12
InChIInChI=1S/C22H21N3O2/c1-2-27-22(26)17(12-23)13-24-14-19(16-8-4-3-5-9-16)20-15-25-21-11-7-6-10-18(20)21/h3-11,13,15,17,19,25H,2,14H2,1H3/b24-13+/t17-,19-/m0/s1
InChIKeyHXFYWCNLODKYLM-YMKFNUEJSA-N
MW359.43 g/mol
LogP4.07
Rot. Bonds7

About ethyl (2R)-2-cyano-3-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]iminopropanoate

ethyl (2R)-2-cyano-3-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]iminopropanoate (PubChem CID 8812264) has the molecular formula C22H21N3O2 and a molecular weight of 359.43 g/mol. Its IUPAC name is ethyl (2R)-2-cyano-3-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]iminopropanoate.

Molecular Properties

Compound Nameethyl (2R)-2-cyano-3-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]iminopropanoate
PubChem CID8812264
Molecular FormulaC22H21N3O2
Molecular Weight359.43 g/mol
Exact Mass359.16
IUPAC Nameethyl (2R)-2-cyano-3-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]iminopropanoate
SMILESCCOC(=O)[C@@H](C#N)/C=N/C[C@@H](c1ccccc1)c1c[nH]c2ccccc12
InChIInChI=1S/C22H21N3O2/c1-2-27-22(26)17(12-23)13-24-14-19(16-8-4-3-5-9-16)20-15-25-21-11-7-6-10-18(20)21/h3-11,13,15,17,19,25H,2,14H2,1H3/b24-13+/t17-,19-/m0/s1
InChIKeyHXFYWCNLODKYLM-YMKFNUEJSA-N
XLogP4.07
TPSA78.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze ethyl (2R)-2-cyano-3-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]iminopropanoate with MolForge

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Related Compounds

ethyl (2S)-2-cyano-3-[(S)-cyano(phenyl)methyl]iminopropanoate
CID 8811927
ethyl 3-amino-2-(1H-indol-3-yl)-3-oxopropanoate
CID 67232223
1-O-ethyl 3-O-methyl (2S)-2-[(S)-1H-indol-3-yl(phenyl)methyl]propanedioate
CID 2036724
3-(1H-indol-3-yl)-3-phenyl-N-propylpropanamide
CID 3394392
ethyl 2-(1H-indol-3-yl)-4-oxobutanoate
CID 75252498
ethyl (2R,3R)-2-hydroxy-3-(1H-indol-3-yl)butanoate
CID 14735622
N-ethoxy-3-(1H-indol-3-yl)-3-(3-methylphenyl)propanamide
CID 3537942
ethyl 2-cyano-3-(1H-indol-3-yl)-3-(4-nitrophenyl)propanoate
CID 102343294
ethyl (2R)-2-cyano-3-[(1S)-1-naphthalen-1-ylethyl]iminopropanoate
CID 8812800
N-[2-(1H-indol-3-yl)-2-phenylethyl]pentanamide
CID 24599762
diethyl 2-[(3-chlorophenyl)-(1H-indol-3-yl)methyl]propanedioate
CID 101463414
ethyl 3,3,3-trifluoro-2-(1H-indol-3-yl)propanoate
CID 4527747

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-cyano-3-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]iminopropanoate?
The IUPAC name of ethyl (2R)-2-cyano-3-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]iminopropanoate (CID 8812264) is ethyl (2R)-2-cyano-3-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]iminopropanoate.
What is the SMILES notation for ethyl (2R)-2-cyano-3-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]iminopropanoate?
The canonical SMILES for ethyl (2R)-2-cyano-3-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]iminopropanoate is CCOC(=O)[C@@H](C#N)/C=N/C[C@@H](c1ccccc1)c1c[nH]c2ccccc12.
What is the InChIKey of ethyl (2R)-2-cyano-3-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]iminopropanoate?
The InChIKey is HXFYWCNLODKYLM-YMKFNUEJSA-N. The full InChI is InChI=1S/C22H21N3O2/c1-2-27-22(26)17(12-23)13-24-14-19(16-8-4-3-5-9-16)20-15-25-21-11-7-6-10-18(20)21/h3-11,13,15,17,19,25H,2,14H2,1H3/b24-13+/t17-,19-/m0/s1.
What are the key properties of ethyl (2R)-2-cyano-3-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]iminopropanoate?
ethyl (2R)-2-cyano-3-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]iminopropanoate has a molecular weight of 359.43 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-cyano-3-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]iminopropanoate is sourced from PubChem (CID 8812264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).