(E,4R)-6-[(2S)-azetidin-2-yl]-1-(2,3-dihydroindol-1-yl)-4-(2-methylpropyl)hex-2-ene-1,6-dione

C21H28N2O2 — CID 158965671

IUPAC(E,4R)-6-[(2S)-azetidin-2-yl]-1-(2,3-dihydroindol-1-yl)-4-(2-methylpropyl)hex-2-ene-1,6-dione
SMILESCC(C)C[C@@H](/C=C/C(=O)N1CCc2ccccc21)CC(=O)[C@@H]1CCN1
InChIInChI=1S/C21H28N2O2/c1-15(2)13-16(14-20(24)18-9-11-22-18)7-8-21(25)23-12-10-17-5-3-4-6-19(17)23/h3-8,15-16,18,22H,9-14H2,1-2H3/b8-7+/t16-,18+/m1/s1
InChIKeyJNEAEQJGQZWRJL-FEHORCSSSA-N
MW340.47 g/mol
LogP3.12
Rot. Bonds7

About (E,4R)-6-[(2S)-azetidin-2-yl]-1-(2,3-dihydroindol-1-yl)-4-(2-methylpropyl)hex-2-ene-1,6-dione

(E,4R)-6-[(2S)-azetidin-2-yl]-1-(2,3-dihydroindol-1-yl)-4-(2-methylpropyl)hex-2-ene-1,6-dione (PubChem CID 158965671) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is (E,4R)-6-[(2S)-azetidin-2-yl]-1-(2,3-dihydroindol-1-yl)-4-(2-methylpropyl)hex-2-ene-1,6-dione.

Molecular Properties

Compound Name(E,4R)-6-[(2S)-azetidin-2-yl]-1-(2,3-dihydroindol-1-yl)-4-(2-methylpropyl)hex-2-ene-1,6-dione
PubChem CID158965671
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Name(E,4R)-6-[(2S)-azetidin-2-yl]-1-(2,3-dihydroindol-1-yl)-4-(2-methylpropyl)hex-2-ene-1,6-dione
SMILESCC(C)C[C@@H](/C=C/C(=O)N1CCc2ccccc21)CC(=O)[C@@H]1CCN1
InChIInChI=1S/C21H28N2O2/c1-15(2)13-16(14-20(24)18-9-11-22-18)7-8-21(25)23-12-10-17-5-3-4-6-19(17)23/h3-8,15-16,18,22H,9-14H2,1-2H3/b8-7+/t16-,18+/m1/s1
InChIKeyJNEAEQJGQZWRJL-FEHORCSSSA-N
XLogP3.12
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E,4R)-6-[(2S)-azetidin-2-yl]-1-(2,3-dihydroindol-1-yl)-4-(2-methylpropyl)hex-2-ene-1,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E,4R)-1-(2,3-dihydroindol-1-yl)-6-[(2S,4S)-4-fluoropyrrolidin-2-yl]-4-(2-methylpropyl)hex-2-ene-1,6-dione
CID 159516230
tert-butyl (2S)-2-[(E,3R)-6-(2,3-dihydroindol-1-yl)-3-(2-methylpropyl)-6-oxohex-4-enoyl]azetidine-1-carboxylate
CID 160583306
tert-butyl (2S)-2-[(E,3R)-6-(2,3-dihydroindol-1-yl)-3-(2-methylpropyl)-6-oxohex-4-enoyl]-1,4-oxazepane-4-carboxylate
CID 152904226
N-[(E,2S)-1-cyclohexyl-5-(2,3-dihydroindol-1-yl)-5-oxopent-3-en-2-yl]azetidine-2-carboxamide
CID 140583718
(E,4R)-6-[(2S)-azetidin-2-yl]-1-(1,3-dihydroisoindol-2-yl)-4-ethylhex-2-ene-1,6-dione
CID 160601167
(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)-2-[[(4S)-1-(2,3-dihydroindol-1-yl)-6-methyl-1-oxohept-2-en-4-yl]carbamoyl]azetidine-1-carboxylic acid
CID 67772748
(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]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 67774462
N-[(E,3S)-6-(2,3-dihydroindol-1-yl)-6-oxo-1-phenylhex-4-en-3-yl]piperidine-2-carboxamide
CID 140583705
tert-butyl (2S)-2-[(E,3R)-3-(cyclopropylmethyl)-6-(2,3-dihydroindol-1-yl)-6-oxohex-4-enoyl]azetidine-1-carboxylate;(E,4R)-4-(cyclopropylmethyl)-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-2-yl]-6-oxohex-2-enoic acid;2,3-dihydro-1H-indole
CID 162247303
(2S)-N-[(E,3S)-6-(2,3-dihydroindol-1-yl)-6-oxohex-4-en-3-yl]-4-fluoropyrrolidine-2-carboxamide
CID 140583622

Frequently Asked Questions

What is the IUPAC name of (E,4R)-6-[(2S)-azetidin-2-yl]-1-(2,3-dihydroindol-1-yl)-4-(2-methylpropyl)hex-2-ene-1,6-dione?
The IUPAC name of (E,4R)-6-[(2S)-azetidin-2-yl]-1-(2,3-dihydroindol-1-yl)-4-(2-methylpropyl)hex-2-ene-1,6-dione (CID 158965671) is (E,4R)-6-[(2S)-azetidin-2-yl]-1-(2,3-dihydroindol-1-yl)-4-(2-methylpropyl)hex-2-ene-1,6-dione.
What is the SMILES notation for (E,4R)-6-[(2S)-azetidin-2-yl]-1-(2,3-dihydroindol-1-yl)-4-(2-methylpropyl)hex-2-ene-1,6-dione?
The canonical SMILES for (E,4R)-6-[(2S)-azetidin-2-yl]-1-(2,3-dihydroindol-1-yl)-4-(2-methylpropyl)hex-2-ene-1,6-dione is CC(C)C[C@@H](/C=C/C(=O)N1CCc2ccccc21)CC(=O)[C@@H]1CCN1.
What is the InChIKey of (E,4R)-6-[(2S)-azetidin-2-yl]-1-(2,3-dihydroindol-1-yl)-4-(2-methylpropyl)hex-2-ene-1,6-dione?
The InChIKey is JNEAEQJGQZWRJL-FEHORCSSSA-N. The full InChI is InChI=1S/C21H28N2O2/c1-15(2)13-16(14-20(24)18-9-11-22-18)7-8-21(25)23-12-10-17-5-3-4-6-19(17)23/h3-8,15-16,18,22H,9-14H2,1-2H3/b8-7+/t16-,18+/m1/s1.
What are the key properties of (E,4R)-6-[(2S)-azetidin-2-yl]-1-(2,3-dihydroindol-1-yl)-4-(2-methylpropyl)hex-2-ene-1,6-dione?
(E,4R)-6-[(2S)-azetidin-2-yl]-1-(2,3-dihydroindol-1-yl)-4-(2-methylpropyl)hex-2-ene-1,6-dione has a molecular weight of 340.47 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R)-6-[(2S)-azetidin-2-yl]-1-(2,3-dihydroindol-1-yl)-4-(2-methylpropyl)hex-2-ene-1,6-dione is sourced from PubChem (CID 158965671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).