(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

C27H30N2O2 — CID 159423878

IUPAC(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
SMILESO=C(C[C@H](/C=C/C(=O)N1CCc2ccccc21)CCc1ccccc1)[C@H]1NC[C@@H]2C[C@@H]21
InChIInChI=1S/C27H30N2O2/c30-25(27-23-17-22(23)18-28-27)16-20(11-10-19-6-2-1-3-7-19)12-13-26(31)29-15-14-21-8-4-5-9-24(21)29/h1-9,12-13,20,22-23,27-28H,10-11,14-18H2/b13-12+/t20-,22-,23-,27-/m0/s1
InChIKeyLQCFPYCUXCWTJZ-PHCGCGMASA-N
MW414.55 g/mol
LogP3.95
Rot. Bonds8

About (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

(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 (PubChem CID 159423878) has the molecular formula C27H30N2O2 and a molecular weight of 414.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID159423878
Molecular FormulaC27H30N2O2
Molecular Weight414.55 g/mol
Exact Mass414.23
IUPAC Name(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
SMILESO=C(C[C@H](/C=C/C(=O)N1CCc2ccccc21)CCc1ccccc1)[C@H]1NC[C@@H]2C[C@@H]21
InChIInChI=1S/C27H30N2O2/c30-25(27-23-17-22(23)18-28-27)16-20(11-10-19-6-2-1-3-7-19)12-13-26(31)29-15-14-21-8-4-5-9-24(21)29/h1-9,12-13,20,22-23,27-28H,10-11,14-18H2/b13-12+/t20-,22-,23-,27-/m0/s1
InChIKeyLQCFPYCUXCWTJZ-PHCGCGMASA-N
XLogP3.95
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 53.95
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-[(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 with MolForge

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Related Compounds

(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
(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
(E,4R)-6-[(2S)-azetidin-2-yl]-1-(2,3-dihydroindol-1-yl)-4-(2-methylpropyl)hex-2-ene-1,6-dione
CID 158965671
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-[[(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
(2S)-N-[(E,3S)-6-(2,3-dihydroindol-1-yl)-6-oxohex-4-en-3-yl]-4-fluoropyrrolidine-2-carboxamide
CID 140583622
(E)-1-(2,3-dihydroindol-1-yl)-3-phenylprop-2-en-1-one
CID 708145
5-amino-1-(2,3-dihydroindol-1-yl)-4-hydroxy-7-phenylheptan-1-one
CID 123837849
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)-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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(C[C@H](/C=C/C(=O)N1CCc2ccccc21)CCc1ccccc1)[C@H]1NC[C@@H]2C[C@@H]21.
What is the InChIKey of (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?
The InChIKey is LQCFPYCUXCWTJZ-PHCGCGMASA-N. The full InChI is InChI=1S/C27H30N2O2/c30-25(27-23-17-22(23)18-28-27)16-20(11-10-19-6-2-1-3-7-19)12-13-26(31)29-15-14-21-8-4-5-9-24(21)29/h1-9,12-13,20,22-23,27-28H,10-11,14-18H2/b13-12+/t20-,22-,23-,27-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 414.55 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 159423878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).