methyl 3-(3-hydroxy-2-oxo-1H-indol-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate

C14H13F3N2O5 — CID 628737

IUPACmethyl 3-(3-hydroxy-2-oxo-1H-indol-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
SMILESCOC(=O)C(CC1(O)C(=O)Nc2ccccc21)NC(=O)C(F)(F)F
InChIInChI=1S/C14H13F3N2O5/c1-24-10(20)9(19-12(22)14(15,16)17)6-13(23)7-4-2-3-5-8(7)18-11(13)21/h2-5,9,23H,6H2,1H3,(H,18,21)(H,19,22)
InChIKeyPNEAJEIEQDEMJO-UHFFFAOYSA-N
MW346.26 g/mol
LogP0.44
Rot. Bonds4

About methyl 3-(3-hydroxy-2-oxo-1H-indol-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate

methyl 3-(3-hydroxy-2-oxo-1H-indol-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate (PubChem CID 628737) has the molecular formula C14H13F3N2O5 and a molecular weight of 346.26 g/mol. Its IUPAC name is methyl 3-(3-hydroxy-2-oxo-1H-indol-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-(3-hydroxy-2-oxo-1H-indol-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
PubChem CID628737
Molecular FormulaC14H13F3N2O5
Molecular Weight346.26 g/mol
Exact Mass346.08
IUPAC Namemethyl 3-(3-hydroxy-2-oxo-1H-indol-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
SMILESCOC(=O)C(CC1(O)C(=O)Nc2ccccc21)NC(=O)C(F)(F)F
InChIInChI=1S/C14H13F3N2O5/c1-24-10(20)9(19-12(22)14(15,16)17)6-13(23)7-4-2-3-5-8(7)18-11(13)21/h2-5,9,23H,6H2,1H3,(H,18,21)(H,19,22)
InChIKeyPNEAJEIEQDEMJO-UHFFFAOYSA-N
XLogP0.44
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.26
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze methyl 3-(3-hydroxy-2-oxo-1H-indol-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate with MolForge

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Related Compounds

methyl 3-(3-chloro-2-oxo-1H-indol-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 540030
methyl 3-(3-hydroxy-2-oxo-1H-indol-3-yl)propanoate
CID 14903574
4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 3531744
methyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]-3-[(3S)-1,3,6-trimethyl-2H-indol-3-yl]propanoate
CID 102431393
methyl (2R)-3-(4-iodophenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 162568507
methyl 3-(1H-imidazol-5-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 550126
methyl (2R)-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethylsulfanyl)propanoate
CID 10494353
(3R)-3-benzyl-3-hydroxy-1H-indol-2-one
CID 139192718
methyl (1S)-1-[(2S)-3-methoxy-3-oxo-2-[(2,2,2-trifluoroacetyl)amino]propyl]-2-(1-phenylethylimino)cyclopentane-1-carboxylate
CID 129198866
methyl (2R)-2-[(3R,7'R,8'aS)-6'-ethylidene-2-oxospiro[1H-indole-3,1'-2,3,5,7,8,8a-hexahydroindolizine]-7'-yl]-3-hydroxypropanoate
CID 163079715
(3S)-4-oxo-4-phenyl-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 102391267
methyl (2S,3R)-3-deuterio-2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxypropanoate
CID 134916413

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-hydroxy-2-oxo-1H-indol-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The IUPAC name of methyl 3-(3-hydroxy-2-oxo-1H-indol-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate (CID 628737) is methyl 3-(3-hydroxy-2-oxo-1H-indol-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate.
What is the SMILES notation for methyl 3-(3-hydroxy-2-oxo-1H-indol-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The canonical SMILES for methyl 3-(3-hydroxy-2-oxo-1H-indol-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate is COC(=O)C(CC1(O)C(=O)Nc2ccccc21)NC(=O)C(F)(F)F.
What is the InChIKey of methyl 3-(3-hydroxy-2-oxo-1H-indol-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The InChIKey is PNEAJEIEQDEMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O5/c1-24-10(20)9(19-12(22)14(15,16)17)6-13(23)7-4-2-3-5-8(7)18-11(13)21/h2-5,9,23H,6H2,1H3,(H,18,21)(H,19,22).
What are the key properties of methyl 3-(3-hydroxy-2-oxo-1H-indol-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
methyl 3-(3-hydroxy-2-oxo-1H-indol-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate has a molecular weight of 346.26 g/mol, XLogP of 0.44, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-hydroxy-2-oxo-1H-indol-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate is sourced from PubChem (CID 628737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).