(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

C27H31F3N2O4 — CID 158497033

IUPAC(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
SMILESCC[C@H](N)C(=O)C[C@H](/C=C/C(=O)N1CCc2ccccc21)CCc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H30N2O2.C2HF3O2/c1-2-22(26)24(28)18-20(13-12-19-8-4-3-5-9-19)14-15-25(29)27-17-16-21-10-6-7-11-23(21)27;3-2(4,5)1(6)7/h3-11,14-15,20,22H,2,12-13,16-18,26H2,1H3;(H,6,7)/b15-14+;/t20-,22-;/m0./s1
InChIKeyCNZVGDQQSOQCTO-HDSMMIARSA-N
MW504.55 g/mol
LogP4.71
Rot. Bonds9

About (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

(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 (PubChem CID 158497033) has the molecular formula C27H31F3N2O4 and a molecular weight of 504.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID158497033
Molecular FormulaC27H31F3N2O4
Molecular Weight504.55 g/mol
Exact Mass504.22
IUPAC Name(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
SMILESCC[C@H](N)C(=O)C[C@H](/C=C/C(=O)N1CCc2ccccc21)CCc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H30N2O2.C2HF3O2/c1-2-22(26)24(28)18-20(13-12-19-8-4-3-5-9-19)14-15-25(29)27-17-16-21-10-6-7-11-23(21)27;3-2(4,5)1(6)7/h3-11,14-15,20,22H,2,12-13,16-18,26H2,1H3;(H,6,7)/b15-14+;/t20-,22-;/m0./s1
InChIKeyCNZVGDQQSOQCTO-HDSMMIARSA-N
XLogP4.71
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.55
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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)-2-amino-N-[(3S)-6-(2,3-dihydroindol-1-yl)-6-oxo-1-phenylhex-4-en-3-yl]butanamide
CID 67772432
(E,4R,7S)-7-amino-4-(cyclohexylmethyl)-1-(2,3-dihydroindol-1-yl)-8-thiophen-2-yloct-2-ene-1,6-dione;2,2,2-trifluoroacetic acid
CID 159437596
(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
(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-(1,3-dihydroisoindol-2-yl)-4-(2,2-dimethylpropyl)non-2-ene-1,6-dione
CID 159171465
[(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
(E,4R,7S)-7-amino-1-(1,3-dihydroisoindol-2-yl)-4-(2,2-dimethylpropyl)oct-2-ene-1,6-dione;2,2,2-trifluoroacetic acid
CID 161353608
5-amino-1-(2,3-dihydroindol-1-yl)-4-hydroxy-7-phenylheptan-1-one
CID 123837849
N-[(E,3S)-6-(2,3-dihydroindol-1-yl)-6-oxo-1-phenylhex-4-en-3-yl]piperidine-2-carboxamide
CID 140583705
(2S,3R)-2-[[(E,3S)-6-(1,3-dihydroisoindol-2-yl)-6-oxo-1-phenylhex-4-en-3-yl]amino]-3-methylpentanamide;2,2,2-trifluoroacetic acid
CID 67774222
(E,4R)-6-[(2S)-azetidin-2-yl]-1-(2,3-dihydroindol-1-yl)-4-(2-methylpropyl)hex-2-ene-1,6-dione
CID 158965671

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@H](N)C(=O)C[C@H](/C=C/C(=O)N1CCc2ccccc21)CCc1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of (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?
The InChIKey is CNZVGDQQSOQCTO-HDSMMIARSA-N. The full InChI is InChI=1S/C25H30N2O2.C2HF3O2/c1-2-22(26)24(28)18-20(13-12-19-8-4-3-5-9-19)14-15-25(29)27-17-16-21-10-6-7-11-23(21)27;3-2(4,5)1(6)7/h3-11,14-15,20,22H,2,12-13,16-18,26H2,1H3;(H,6,7)/b15-14+;/t20-,22-;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 504.55 g/mol, XLogP of 4.71, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 158497033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).