[(2S)-2-[[(E,3S)-6-(2,3-dihydroindol-1-yl)-6-oxo-1-phenylhex-4-en-3-yl]carbamoyl]azetidin-1-yl] 2,2,2-trifluoroacetate

C26H26F3N3O4 — CID 67773060

IUPAC[(2S)-2-[[(E,3S)-6-(2,3-dihydroindol-1-yl)-6-oxo-1-phenylhex-4-en-3-yl]carbamoyl]azetidin-1-yl] 2,2,2-trifluoroacetate
SMILESO=C(N[C@H](/C=C/C(=O)N1CCc2ccccc21)CCc1ccccc1)[C@@H]1CCN1OC(=O)C(F)(F)F
InChIInChI=1S/C26H26F3N3O4/c27-26(28,29)25(35)36-32-17-15-22(32)24(34)30-20(11-10-18-6-2-1-3-7-18)12-13-23(33)31-16-14-19-8-4-5-9-21(19)31/h1-9,12-13,20,22H,10-11,14-17H2,(H,30,34)/b13-12+/t20-,22-/m0/s1
InChIKeyOQEPQGSKEKUYTC-ISRFRVOZSA-N
MW501.51 g/mol
LogP3.34
Rot. Bonds8

About [(2S)-2-[[(E,3S)-6-(2,3-dihydroindol-1-yl)-6-oxo-1-phenylhex-4-en-3-yl]carbamoyl]azetidin-1-yl] 2,2,2-trifluoroacetate

[(2S)-2-[[(E,3S)-6-(2,3-dihydroindol-1-yl)-6-oxo-1-phenylhex-4-en-3-yl]carbamoyl]azetidin-1-yl] 2,2,2-trifluoroacetate (PubChem CID 67773060) has the molecular formula C26H26F3N3O4 and a molecular weight of 501.51 g/mol. Its IUPAC name is [(2S)-2-[[(E,3S)-6-(2,3-dihydroindol-1-yl)-6-oxo-1-phenylhex-4-en-3-yl]carbamoyl]azetidin-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(2S)-2-[[(E,3S)-6-(2,3-dihydroindol-1-yl)-6-oxo-1-phenylhex-4-en-3-yl]carbamoyl]azetidin-1-yl] 2,2,2-trifluoroacetate
PubChem CID67773060
Molecular FormulaC26H26F3N3O4
Molecular Weight501.51 g/mol
Exact Mass501.19
IUPAC Name[(2S)-2-[[(E,3S)-6-(2,3-dihydroindol-1-yl)-6-oxo-1-phenylhex-4-en-3-yl]carbamoyl]azetidin-1-yl] 2,2,2-trifluoroacetate
SMILESO=C(N[C@H](/C=C/C(=O)N1CCc2ccccc21)CCc1ccccc1)[C@@H]1CCN1OC(=O)C(F)(F)F
InChIInChI=1S/C26H26F3N3O4/c27-26(28,29)25(35)36-32-17-15-22(32)24(34)30-20(11-10-18-6-2-1-3-7-18)12-13-23(33)31-16-14-19-8-4-5-9-21(19)31/h1-9,12-13,20,22H,10-11,14-17H2,(H,30,34)/b13-12+/t20-,22-/m0/s1
InChIKeyOQEPQGSKEKUYTC-ISRFRVOZSA-N
XLogP3.34
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.51
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(2S)-2-[[(E,3S)-6-(2,3-dihydroindol-1-yl)-6-oxo-1-phenylhex-4-en-3-yl]carbamoyl]azetidin-1-yl] 2,2,2-trifluoroacetate with MolForge

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Related Compounds

[(2S)-2-[[(E,2S)-1-cyclobutyl-5-(2,3-dihydroindol-1-yl)-5-oxopent-3-en-2-yl]carbamoyl]azetidin-1-yl] 2,2,2-trifluoroacetate
CID 67774425
N-[(E,3S)-6-(2,3-dihydroindol-1-yl)-6-oxo-1-phenylhex-4-en-3-yl]piperidine-2-carboxamide
CID 140583705
(2S)-2-amino-N-[(3S)-6-(2,3-dihydroindol-1-yl)-6-oxo-1-phenylhex-4-en-3-yl]butanamide
CID 67772432
(2S)-2-[[(4S)-1-(2,3-dihydroindol-1-yl)-6-methyl-1-oxohept-2-en-4-yl]carbamoyl]azetidine-1-carboxylic acid
CID 67772748
(2S)-2-amino-N-[(4S)-1-(2,3-dihydroindol-1-yl)-1-oxohept-2-en-4-yl]butanamide;2,2,2-trifluoroacetic acid
CID 67774164
(2S)-N-[(E,3S)-6-(2,3-dihydroindol-1-yl)-6-oxohex-4-en-3-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 67774462
(E,4R,7S)-7-amino-1-(2,3-dihydroindol-1-yl)-4-(2-phenylethyl)non-2-ene-1,6-dione;2,2,2-trifluoroacetic acid
CID 158497033
N-[(E,2S)-1-cyclohexyl-5-(2,3-dihydroindol-1-yl)-5-oxopent-3-en-2-yl]azetidine-2-carboxamide
CID 140583718
(2S)-N-[(2S)-1-cyclobutyl-5-(2,3-dihydroindol-1-yl)-5-oxopent-3-en-2-yl]piperidine-2-carboxamide
CID 67772918
(2S)-N-[(E,3S)-6-(2,3-dihydroindol-1-yl)-6-oxohex-4-en-3-yl]-4-fluoropyrrolidine-2-carboxamide
CID 140583622
(E,4R)-6-[(1S,2S,5R)-3-azabicyclo[3.1.0]hexan-2-yl]-1-(2,3-dihydroindol-1-yl)-4-(2-phenylethyl)hex-2-ene-1,6-dione
CID 159423878
2-amino-N-[1-cyclopropyl-4-(2,3-dihydroindol-1-yl)-4-oxobut-2-enyl]-3-methylbutanamide
CID 77352381

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[(E,3S)-6-(2,3-dihydroindol-1-yl)-6-oxo-1-phenylhex-4-en-3-yl]carbamoyl]azetidin-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(2S)-2-[[(E,3S)-6-(2,3-dihydroindol-1-yl)-6-oxo-1-phenylhex-4-en-3-yl]carbamoyl]azetidin-1-yl] 2,2,2-trifluoroacetate (CID 67773060) is [(2S)-2-[[(E,3S)-6-(2,3-dihydroindol-1-yl)-6-oxo-1-phenylhex-4-en-3-yl]carbamoyl]azetidin-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(2S)-2-[[(E,3S)-6-(2,3-dihydroindol-1-yl)-6-oxo-1-phenylhex-4-en-3-yl]carbamoyl]azetidin-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(2S)-2-[[(E,3S)-6-(2,3-dihydroindol-1-yl)-6-oxo-1-phenylhex-4-en-3-yl]carbamoyl]azetidin-1-yl] 2,2,2-trifluoroacetate is O=C(N[C@H](/C=C/C(=O)N1CCc2ccccc21)CCc1ccccc1)[C@@H]1CCN1OC(=O)C(F)(F)F.
What is the InChIKey of [(2S)-2-[[(E,3S)-6-(2,3-dihydroindol-1-yl)-6-oxo-1-phenylhex-4-en-3-yl]carbamoyl]azetidin-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is OQEPQGSKEKUYTC-ISRFRVOZSA-N. The full InChI is InChI=1S/C26H26F3N3O4/c27-26(28,29)25(35)36-32-17-15-22(32)24(34)30-20(11-10-18-6-2-1-3-7-18)12-13-23(33)31-16-14-19-8-4-5-9-21(19)31/h1-9,12-13,20,22H,10-11,14-17H2,(H,30,34)/b13-12+/t20-,22-/m0/s1.
What are the key properties of [(2S)-2-[[(E,3S)-6-(2,3-dihydroindol-1-yl)-6-oxo-1-phenylhex-4-en-3-yl]carbamoyl]azetidin-1-yl] 2,2,2-trifluoroacetate?
[(2S)-2-[[(E,3S)-6-(2,3-dihydroindol-1-yl)-6-oxo-1-phenylhex-4-en-3-yl]carbamoyl]azetidin-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 501.51 g/mol, XLogP of 3.34, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[[(E,3S)-6-(2,3-dihydroindol-1-yl)-6-oxo-1-phenylhex-4-en-3-yl]carbamoyl]azetidin-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 67773060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).