ethyl (2S)-5-(1H-indol-3-yl)-2-(1-phenylethylamino)pentanoate

C23H28N2O2 — CID 57005985

IUPACethyl (2S)-5-(1H-indol-3-yl)-2-(1-phenylethylamino)pentanoate
SMILESCCOC(=O)[C@H](CCCc1c[nH]c2ccccc12)NC(C)c1ccccc1
InChIInChI=1S/C23H28N2O2/c1-3-27-23(26)22(25-17(2)18-10-5-4-6-11-18)15-9-12-19-16-24-21-14-8-7-13-20(19)21/h4-8,10-11,13-14,16-17,22,24-25H,3,9,12,15H2,1-2H3/t17?,22-/m0/s1
InChIKeyROSXZDSNAXEZLW-UGNFMNBCSA-N
MW364.49 g/mol
LogP4.77
Rot. Bonds9

About ethyl (2S)-5-(1H-indol-3-yl)-2-(1-phenylethylamino)pentanoate

ethyl (2S)-5-(1H-indol-3-yl)-2-(1-phenylethylamino)pentanoate (PubChem CID 57005985) has the molecular formula C23H28N2O2 and a molecular weight of 364.49 g/mol. Its IUPAC name is ethyl (2S)-5-(1H-indol-3-yl)-2-(1-phenylethylamino)pentanoate.

Molecular Properties

Compound Nameethyl (2S)-5-(1H-indol-3-yl)-2-(1-phenylethylamino)pentanoate
PubChem CID57005985
Molecular FormulaC23H28N2O2
Molecular Weight364.49 g/mol
Exact Mass364.22
IUPAC Nameethyl (2S)-5-(1H-indol-3-yl)-2-(1-phenylethylamino)pentanoate
SMILESCCOC(=O)[C@H](CCCc1c[nH]c2ccccc12)NC(C)c1ccccc1
InChIInChI=1S/C23H28N2O2/c1-3-27-23(26)22(25-17(2)18-10-5-4-6-11-18)15-9-12-19-16-24-21-14-8-7-13-20(19)21/h4-8,10-11,13-14,16-17,22,24-25H,3,9,12,15H2,1-2H3/t17?,22-/m0/s1
InChIKeyROSXZDSNAXEZLW-UGNFMNBCSA-N
XLogP4.77
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(1H-indol-3-yl)-N-(1-phenylethyl)butanamide
CID 4806761
(2S)-1-[(2S)-2-[[1-ethoxy-4-(1H-indol-3-yl)-1-oxobutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 12718471
ethyl (2S)-3-(1H-indol-3-yl)-2-methylpropanoate
CID 170617475
ethyl (2S)-2-[[(1S)-1-phenylethyl]amino]butanoate
CID 101344394
3-(1H-indol-3-yl)-N-(1-phenylethyl)propanamide
CID 582677
ethyl 4-(1H-indol-3-yl)butanoate;hydrochloride
CID 67834075
(2S)-2-[[(2S)-6-amino-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid;(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid;ethyl (2S)-2-[[(2S)-6-amino-1-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-phenylbutanoate
CID 158884246
ethyl 10-(1H-indol-3-yl)-7-oxodecanoate
CID 58248748
ethyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate
CID 688583
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 3-(1H-indol-3-yl)propanoate
CID 40651024
ethyl 2-amino-3-(1H-indol-3-yl)propanoate chloride
CID 16637454
[(2R)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl] carbamate
CID 67811308

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-5-(1H-indol-3-yl)-2-(1-phenylethylamino)pentanoate?
The IUPAC name of ethyl (2S)-5-(1H-indol-3-yl)-2-(1-phenylethylamino)pentanoate (CID 57005985) is ethyl (2S)-5-(1H-indol-3-yl)-2-(1-phenylethylamino)pentanoate.
What is the SMILES notation for ethyl (2S)-5-(1H-indol-3-yl)-2-(1-phenylethylamino)pentanoate?
The canonical SMILES for ethyl (2S)-5-(1H-indol-3-yl)-2-(1-phenylethylamino)pentanoate is CCOC(=O)[C@H](CCCc1c[nH]c2ccccc12)NC(C)c1ccccc1.
What is the InChIKey of ethyl (2S)-5-(1H-indol-3-yl)-2-(1-phenylethylamino)pentanoate?
The InChIKey is ROSXZDSNAXEZLW-UGNFMNBCSA-N. The full InChI is InChI=1S/C23H28N2O2/c1-3-27-23(26)22(25-17(2)18-10-5-4-6-11-18)15-9-12-19-16-24-21-14-8-7-13-20(19)21/h4-8,10-11,13-14,16-17,22,24-25H,3,9,12,15H2,1-2H3/t17?,22-/m0/s1.
What are the key properties of ethyl (2S)-5-(1H-indol-3-yl)-2-(1-phenylethylamino)pentanoate?
ethyl (2S)-5-(1H-indol-3-yl)-2-(1-phenylethylamino)pentanoate has a molecular weight of 364.49 g/mol, XLogP of 4.77, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-5-(1H-indol-3-yl)-2-(1-phenylethylamino)pentanoate is sourced from PubChem (CID 57005985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).