[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(2,3-dioxoindol-1-yl)acetate

C19H13F3N2O5 — CID 7804457

IUPAC[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(2,3-dioxoindol-1-yl)acetate
SMILESC[C@H](OC(=O)CN1C(=O)C(=O)c2ccccc21)C(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C19H13F3N2O5/c1-9(18(27)23-12-7-6-11(20)15(21)16(12)22)29-14(25)8-24-13-5-3-2-4-10(13)17(26)19(24)28/h2-7,9H,8H2,1H3,(H,23,27)/t9-/m0/s1
InChIKeyQCVQLYUCXLEQLC-VIFPVBQESA-N
MW406.32 g/mol
LogP2.20
Rot. Bonds5

About [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(2,3-dioxoindol-1-yl)acetate

[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(2,3-dioxoindol-1-yl)acetate (PubChem CID 7804457) has the molecular formula C19H13F3N2O5 and a molecular weight of 406.32 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(2,3-dioxoindol-1-yl)acetate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(2,3-dioxoindol-1-yl)acetate
PubChem CID7804457
Molecular FormulaC19H13F3N2O5
Molecular Weight406.32 g/mol
Exact Mass406.08
IUPAC Name[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(2,3-dioxoindol-1-yl)acetate
SMILESC[C@H](OC(=O)CN1C(=O)C(=O)c2ccccc21)C(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C19H13F3N2O5/c1-9(18(27)23-12-7-6-11(20)15(21)16(12)22)29-14(25)8-24-13-5-3-2-4-10(13)17(26)19(24)28/h2-7,9H,8H2,1H3,(H,23,27)/t9-/m0/s1
InChIKeyQCVQLYUCXLEQLC-VIFPVBQESA-N
XLogP2.20
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.32
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(2,3-dioxoindol-1-yl)acetate
CID 7804404
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-(2,3-dioxoindol-1-yl)acetate
CID 7804579
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(2,3-dioxoindol-1-yl)acetate
CID 7804466
[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-(2,3-dioxoindol-1-yl)acetate
CID 8576627
[(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2-(2,3-dioxoindol-1-yl)acetate
CID 8576727
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate
CID 8776788
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate
CID 30261686
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (3R)-3-phenylbutanoate
CID 7266001
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-phenylpropanoate
CID 7654630
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
CID 7602294
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-hydroxybenzoate
CID 7484915
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(2-oxoazepan-1-yl)acetate
CID 7727697

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(2,3-dioxoindol-1-yl)acetate?
The IUPAC name of [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(2,3-dioxoindol-1-yl)acetate (CID 7804457) is [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(2,3-dioxoindol-1-yl)acetate.
What is the SMILES notation for [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(2,3-dioxoindol-1-yl)acetate?
The canonical SMILES for [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(2,3-dioxoindol-1-yl)acetate is C[C@H](OC(=O)CN1C(=O)C(=O)c2ccccc21)C(=O)Nc1ccc(F)c(F)c1F.
What is the InChIKey of [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(2,3-dioxoindol-1-yl)acetate?
The InChIKey is QCVQLYUCXLEQLC-VIFPVBQESA-N. The full InChI is InChI=1S/C19H13F3N2O5/c1-9(18(27)23-12-7-6-11(20)15(21)16(12)22)29-14(25)8-24-13-5-3-2-4-10(13)17(26)19(24)28/h2-7,9H,8H2,1H3,(H,23,27)/t9-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(2,3-dioxoindol-1-yl)acetate?
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(2,3-dioxoindol-1-yl)acetate has a molecular weight of 406.32 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(2,3-dioxoindol-1-yl)acetate is sourced from PubChem (CID 7804457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).