ethyl (2S)-2-acetamido-3-[2-(trifluoromethyl)-1H-indol-3-yl]propanoate

C16H17F3N2O3 — CID 165167492

IUPACethyl (2S)-2-acetamido-3-[2-(trifluoromethyl)-1H-indol-3-yl]propanoate
SMILESCCOC(=O)[C@H](Cc1c(C(F)(F)F)[nH]c2ccccc12)NC(C)=O
InChIInChI=1S/C16H17F3N2O3/c1-3-24-15(23)13(20-9(2)22)8-11-10-6-4-5-7-12(10)21-14(11)16(17,18)19/h4-7,13,21H,3,8H2,1-2H3,(H,20,22)/t13-/m0/s1
InChIKeyPUIGSETUSDTGEY-ZDUSSCGKSA-N
MW342.32 g/mol
LogP2.80
Rot. Bonds5

About ethyl (2S)-2-acetamido-3-[2-(trifluoromethyl)-1H-indol-3-yl]propanoate

ethyl (2S)-2-acetamido-3-[2-(trifluoromethyl)-1H-indol-3-yl]propanoate (PubChem CID 165167492) has the molecular formula C16H17F3N2O3 and a molecular weight of 342.32 g/mol. Its IUPAC name is ethyl (2S)-2-acetamido-3-[2-(trifluoromethyl)-1H-indol-3-yl]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-acetamido-3-[2-(trifluoromethyl)-1H-indol-3-yl]propanoate
PubChem CID165167492
Molecular FormulaC16H17F3N2O3
Molecular Weight342.32 g/mol
Exact Mass342.12
IUPAC Nameethyl (2S)-2-acetamido-3-[2-(trifluoromethyl)-1H-indol-3-yl]propanoate
SMILESCCOC(=O)[C@H](Cc1c(C(F)(F)F)[nH]c2ccccc12)NC(C)=O
InChIInChI=1S/C16H17F3N2O3/c1-3-24-15(23)13(20-9(2)22)8-11-10-6-4-5-7-12(10)21-14(11)16(17,18)19/h4-7,13,21H,3,8H2,1-2H3,(H,20,22)/t13-/m0/s1
InChIKeyPUIGSETUSDTGEY-ZDUSSCGKSA-N
XLogP2.80
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.32
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S)-2-acetamido-3-[2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]propanoate
CID 102236806
methyl 2-acetamido-3-(2-phenyl-1H-indol-3-yl)propanoate
CID 102519475
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(trifluoromethyl)-1H-indol-3-yl]propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 154721073
methyl 4-[2-(trifluoromethyl)-1H-indol-3-yl]butanoate
CID 101463365
ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(3-phenylpropyl)-1H-indol-3-yl]propanoate
CID 73058222
methyl (2S)-2-acetamido-3-[2-[3-[(2R)-2-acetamido-2-(butylcarbamoylamino)ethyl]-1H-indol-2-yl]-1H-indol-3-yl]propanoate
CID 10745703
ethyl 2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-(2-phenyl-1H-indol-3-yl)propanoyl]amino]acetate
CID 122376673
[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxo-3-[2-(trifluoromethyl)-1H-indol-3-yl]propan-2-yl]azanium
CID 164775569
methyl (2S)-3-(2-methyl-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 71092164
methyl (2S)-2-[(2-acetamidoacetyl)amino]-3-(2-phenyl-1H-indol-3-yl)propanoate
CID 102236809
ethyl 2-acetamido-3-[4-[2-[4-(2-acetamido-3-ethoxy-3-oxopropyl)phenyl]ethyl]phenyl]propanoate
CID 101157552
3-[2-(trifluoromethyl)-1H-indol-3-yl]propan-1-amine
CID 84630189

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-acetamido-3-[2-(trifluoromethyl)-1H-indol-3-yl]propanoate?
The IUPAC name of ethyl (2S)-2-acetamido-3-[2-(trifluoromethyl)-1H-indol-3-yl]propanoate (CID 165167492) is ethyl (2S)-2-acetamido-3-[2-(trifluoromethyl)-1H-indol-3-yl]propanoate.
What is the SMILES notation for ethyl (2S)-2-acetamido-3-[2-(trifluoromethyl)-1H-indol-3-yl]propanoate?
The canonical SMILES for ethyl (2S)-2-acetamido-3-[2-(trifluoromethyl)-1H-indol-3-yl]propanoate is CCOC(=O)[C@H](Cc1c(C(F)(F)F)[nH]c2ccccc12)NC(C)=O.
What is the InChIKey of ethyl (2S)-2-acetamido-3-[2-(trifluoromethyl)-1H-indol-3-yl]propanoate?
The InChIKey is PUIGSETUSDTGEY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H17F3N2O3/c1-3-24-15(23)13(20-9(2)22)8-11-10-6-4-5-7-12(10)21-14(11)16(17,18)19/h4-7,13,21H,3,8H2,1-2H3,(H,20,22)/t13-/m0/s1.
What are the key properties of ethyl (2S)-2-acetamido-3-[2-(trifluoromethyl)-1H-indol-3-yl]propanoate?
ethyl (2S)-2-acetamido-3-[2-(trifluoromethyl)-1H-indol-3-yl]propanoate has a molecular weight of 342.32 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-acetamido-3-[2-(trifluoromethyl)-1H-indol-3-yl]propanoate is sourced from PubChem (CID 165167492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).