(2S)-1-[2-(2,2,2-trifluoroethylamino)acetyl]-2,3-dihydroindole-2-carboxylic acid

C13H13F3N2O3 — CID 79264391

IUPAC(2S)-1-[2-(2,2,2-trifluoroethylamino)acetyl]-2,3-dihydroindole-2-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2ccccc2N1C(=O)CNCC(F)(F)F
InChIInChI=1S/C13H13F3N2O3/c14-13(15,16)7-17-6-11(19)18-9-4-2-1-3-8(9)5-10(18)12(20)21/h1-4,10,17H,5-7H2,(H,20,21)/t10-/m0/s1
InChIKeyHSEDILXYRGVEBQ-JTQLQIEISA-N
MW302.25 g/mol
LogP1.18
Rot. Bonds4

About (2S)-1-[2-(2,2,2-trifluoroethylamino)acetyl]-2,3-dihydroindole-2-carboxylic acid

(2S)-1-[2-(2,2,2-trifluoroethylamino)acetyl]-2,3-dihydroindole-2-carboxylic acid (PubChem CID 79264391) has the molecular formula C13H13F3N2O3 and a molecular weight of 302.25 g/mol. Its IUPAC name is (2S)-1-[2-(2,2,2-trifluoroethylamino)acetyl]-2,3-dihydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-(2,2,2-trifluoroethylamino)acetyl]-2,3-dihydroindole-2-carboxylic acid
PubChem CID79264391
Molecular FormulaC13H13F3N2O3
Molecular Weight302.25 g/mol
Exact Mass302.09
IUPAC Name(2S)-1-[2-(2,2,2-trifluoroethylamino)acetyl]-2,3-dihydroindole-2-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2ccccc2N1C(=O)CNCC(F)(F)F
InChIInChI=1S/C13H13F3N2O3/c14-13(15,16)7-17-6-11(19)18-9-4-2-1-3-8(9)5-10(18)12(20)21/h1-4,10,17H,5-7H2,(H,20,21)/t10-/m0/s1
InChIKeyHSEDILXYRGVEBQ-JTQLQIEISA-N
XLogP1.18
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.25
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-(2-chloroacetyl)-2,3-dihydroindole-2-carboxylic acid
CID 70127349
1-(3,3,3-trifluoropropylcarbamoyl)-2,3-dihydroindole-2-carboxylic acid
CID 63227411
1-(3-aminopropanoyl)-2,3-dihydroindole-2-carboxylic acid
CID 78967661
1-[3-[[3-(2-carboxy-2,3-dihydroindol-1-yl)-3-oxopropyl]disulfanyl]propanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 12764263
(2S)-1-(2,2,2-trifluoroethylsulfamoyl)-2,3-dihydroindole-2-carboxylic acid
CID 104977885
(2S)-1-[methyl(2,2,2-trifluoroethyl)carbamoyl]-2,3-dihydroindole-2-carboxylic acid
CID 61206066
1-[2-(1-aminocyclobutyl)acetyl]-2,3-dihydroindole-2-carboxylic acid
CID 79854015
1-acetyl-2,3-dihydroindole-2-carboxylic acid
CID 10058771
(2S)-1-(2-ethoxyacetyl)-2,3-dihydroindole-2-carboxylic acid
CID 28779680
1-heptanoyl-2,3-dihydroindole-2-carboxylic acid
CID 43359818
(2S)-1-(2-pyrrolidin-2-ylacetyl)-2,3-dihydroindole-2-carboxylic acid
CID 61365066
1-[2-(ethylamino)-2-methylpropanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 62837015

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(2,2,2-trifluoroethylamino)acetyl]-2,3-dihydroindole-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-(2,2,2-trifluoroethylamino)acetyl]-2,3-dihydroindole-2-carboxylic acid (CID 79264391) is (2S)-1-[2-(2,2,2-trifluoroethylamino)acetyl]-2,3-dihydroindole-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-(2,2,2-trifluoroethylamino)acetyl]-2,3-dihydroindole-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-(2,2,2-trifluoroethylamino)acetyl]-2,3-dihydroindole-2-carboxylic acid is O=C(O)[C@@H]1Cc2ccccc2N1C(=O)CNCC(F)(F)F.
What is the InChIKey of (2S)-1-[2-(2,2,2-trifluoroethylamino)acetyl]-2,3-dihydroindole-2-carboxylic acid?
The InChIKey is HSEDILXYRGVEBQ-JTQLQIEISA-N. The full InChI is InChI=1S/C13H13F3N2O3/c14-13(15,16)7-17-6-11(19)18-9-4-2-1-3-8(9)5-10(18)12(20)21/h1-4,10,17H,5-7H2,(H,20,21)/t10-/m0/s1.
What are the key properties of (2S)-1-[2-(2,2,2-trifluoroethylamino)acetyl]-2,3-dihydroindole-2-carboxylic acid?
(2S)-1-[2-(2,2,2-trifluoroethylamino)acetyl]-2,3-dihydroindole-2-carboxylic acid has a molecular weight of 302.25 g/mol, XLogP of 1.18, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(2,2,2-trifluoroethylamino)acetyl]-2,3-dihydroindole-2-carboxylic acid is sourced from PubChem (CID 79264391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).