ethyl (2S)-3-(1H-indol-3-yl)-2-methylpropanoate

C14H17NO2 — CID 170617475

IUPACethyl (2S)-3-(1H-indol-3-yl)-2-methylpropanoate
SMILESCCOC(=O)[C@@H](C)Cc1c[nH]c2ccccc12
InChIInChI=1S/C14H17NO2/c1-3-17-14(16)10(2)8-11-9-15-13-7-5-4-6-12(11)13/h4-7,9-10,15H,3,8H2,1-2H3/t10-/m0/s1
InChIKeyVNYVSHODDXWJGI-JTQLQIEISA-N
MW231.29 g/mol
LogP2.91
Rot. Bonds4

About ethyl (2S)-3-(1H-indol-3-yl)-2-methylpropanoate

ethyl (2S)-3-(1H-indol-3-yl)-2-methylpropanoate (PubChem CID 170617475) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is ethyl (2S)-3-(1H-indol-3-yl)-2-methylpropanoate.

Molecular Properties

Compound Nameethyl (2S)-3-(1H-indol-3-yl)-2-methylpropanoate
PubChem CID170617475
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Nameethyl (2S)-3-(1H-indol-3-yl)-2-methylpropanoate
SMILESCCOC(=O)[C@@H](C)Cc1c[nH]c2ccccc12
InChIInChI=1S/C14H17NO2/c1-3-17-14(16)10(2)8-11-9-15-13-7-5-4-6-12(11)13/h4-7,9-10,15H,3,8H2,1-2H3/t10-/m0/s1
InChIKeyVNYVSHODDXWJGI-JTQLQIEISA-N
XLogP2.91
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate
CID 688583
ethane;methyl 3-(1H-indol-3-yl)-2-methylpropanoate
CID 169189360
ethyl 2-amino-3-(1H-indol-3-yl)propanoate chloride
CID 16637454
tert-butyl (2S)-3-(1H-indol-3-yl)-2-methylpropanoate
CID 170617478
ethyl 2-[[(2S)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]acetate
CID 58406243
ethyl 2-(diacetylamino)-3-(1H-indol-3-yl)propanoate
CID 66881182
[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl] 2-methylpentanoate
CID 155622601
[2-[[(2S)-1-ethoxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-trimethylazanium
CID 57007606
[2-[[1-ethoxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-trimethylazanium chloride
CID 110188518
ethyl 3-(1H-indol-3-yl)-2-(pyridine-2-carbonylamino)propanoate
CID 3674807
ethyl (2S)-3-(1H-indol-3-yl)-2-(pyridine-2-carbonylamino)propanoate
CID 7033511
(2S)-2-hydroxy-1-(1H-indol-3-yl)-4-methylhexan-3-one
CID 177454435

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-(1H-indol-3-yl)-2-methylpropanoate?
The IUPAC name of ethyl (2S)-3-(1H-indol-3-yl)-2-methylpropanoate (CID 170617475) is ethyl (2S)-3-(1H-indol-3-yl)-2-methylpropanoate.
What is the SMILES notation for ethyl (2S)-3-(1H-indol-3-yl)-2-methylpropanoate?
The canonical SMILES for ethyl (2S)-3-(1H-indol-3-yl)-2-methylpropanoate is CCOC(=O)[C@@H](C)Cc1c[nH]c2ccccc12.
What is the InChIKey of ethyl (2S)-3-(1H-indol-3-yl)-2-methylpropanoate?
The InChIKey is VNYVSHODDXWJGI-JTQLQIEISA-N. The full InChI is InChI=1S/C14H17NO2/c1-3-17-14(16)10(2)8-11-9-15-13-7-5-4-6-12(11)13/h4-7,9-10,15H,3,8H2,1-2H3/t10-/m0/s1.
What are the key properties of ethyl (2S)-3-(1H-indol-3-yl)-2-methylpropanoate?
ethyl (2S)-3-(1H-indol-3-yl)-2-methylpropanoate has a molecular weight of 231.29 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3-(1H-indol-3-yl)-2-methylpropanoate is sourced from PubChem (CID 170617475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).