[(1R,2S)-1-(1,3-dioxobenzo[de]isoquinolin-2-yl)-2,3-dihydro-1H-inden-2-yl] (2S)-2-methylbutanoate

C26H23NO4 — CID 71480367

IUPAC[(1R,2S)-1-(1,3-dioxobenzo[de]isoquinolin-2-yl)-2,3-dihydro-1H-inden-2-yl] (2S)-2-methylbutanoate
SMILESCC[C@H](C)C(=O)O[C@H]1Cc2ccccc2[C@H]1N1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=1S/C26H23NO4/c1-3-15(2)26(30)31-21-14-17-8-4-5-11-18(17)23(21)27-24(28)19-12-6-9-16-10-7-13-20(22(16)19)25(27)29/h4-13,15,21,23H,3,14H2,1-2H3/t15-,21-,23+/m0/s1
InChIKeyMCZSZWXUQVTUPC-VSUDMRMVSA-N
MW413.47 g/mol
LogP4.69
Rot. Bonds4

About [(1R,2S)-1-(1,3-dioxobenzo[de]isoquinolin-2-yl)-2,3-dihydro-1H-inden-2-yl] (2S)-2-methylbutanoate

[(1R,2S)-1-(1,3-dioxobenzo[de]isoquinolin-2-yl)-2,3-dihydro-1H-inden-2-yl] (2S)-2-methylbutanoate (PubChem CID 71480367) has the molecular formula C26H23NO4 and a molecular weight of 413.47 g/mol. Its IUPAC name is [(1R,2S)-1-(1,3-dioxobenzo[de]isoquinolin-2-yl)-2,3-dihydro-1H-inden-2-yl] (2S)-2-methylbutanoate.

Molecular Properties

Compound Name[(1R,2S)-1-(1,3-dioxobenzo[de]isoquinolin-2-yl)-2,3-dihydro-1H-inden-2-yl] (2S)-2-methylbutanoate
PubChem CID71480367
Molecular FormulaC26H23NO4
Molecular Weight413.47 g/mol
Exact Mass413.16
IUPAC Name[(1R,2S)-1-(1,3-dioxobenzo[de]isoquinolin-2-yl)-2,3-dihydro-1H-inden-2-yl] (2S)-2-methylbutanoate
SMILESCC[C@H](C)C(=O)O[C@H]1Cc2ccccc2[C@H]1N1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=1S/C26H23NO4/c1-3-15(2)26(30)31-21-14-17-8-4-5-11-18(17)23(21)27-24(28)19-12-6-9-16-10-7-13-20(22(16)19)25(27)29/h4-13,15,21,23H,3,14H2,1-2H3/t15-,21-,23+/m0/s1
InChIKeyMCZSZWXUQVTUPC-VSUDMRMVSA-N
XLogP4.69
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-(1,3-dioxoisoindol-2-yl)-2,3-dihydro-1H-inden-2-yl] acetate
CID 139247553
2-[(1S,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]isoindole-1,3-dione
CID 168865064
9,10-dihydroanthracen-9-yl 2-methylbutanoate
CID 58031105
2,3-dihydro-1H-inden-1-yl 2-methylbutanoate
CID 59254180
(3-oxo-1,2-dihydroinden-1-yl) 2-iodobutanoate
CID 137452937
2-[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]isoindole-1,3-dione
CID 140931544
2-[(2S)-1-hydroxybutan-2-yl]benzo[de]isoquinoline-1,3-dione
CID 7472002
(1,3-dioxoisoindol-2-yl)oxyphosphanyl 2-methylbutanoate
CID 140809775
ethane;methanol;2-methylbenzo[de]isoquinoline-1,3-dione
CID 91221858
2-[(1R,4R)-4-(1,3-dioxoisoindol-2-yl)-3-oxo-1-phenyl-4,5-dihydro-1H-2-benzazepin-2-yl]acetic acid
CID 52937168
gadolinium;2-hydroxybenzo[de]isoquinoline-1,3-dione
CID 174736073
2-(3-hydroxybutyl)benzo[de]isoquinoline-1,3-dione
CID 53348109

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-1-(1,3-dioxobenzo[de]isoquinolin-2-yl)-2,3-dihydro-1H-inden-2-yl] (2S)-2-methylbutanoate?
The IUPAC name of [(1R,2S)-1-(1,3-dioxobenzo[de]isoquinolin-2-yl)-2,3-dihydro-1H-inden-2-yl] (2S)-2-methylbutanoate (CID 71480367) is [(1R,2S)-1-(1,3-dioxobenzo[de]isoquinolin-2-yl)-2,3-dihydro-1H-inden-2-yl] (2S)-2-methylbutanoate.
What is the SMILES notation for [(1R,2S)-1-(1,3-dioxobenzo[de]isoquinolin-2-yl)-2,3-dihydro-1H-inden-2-yl] (2S)-2-methylbutanoate?
The canonical SMILES for [(1R,2S)-1-(1,3-dioxobenzo[de]isoquinolin-2-yl)-2,3-dihydro-1H-inden-2-yl] (2S)-2-methylbutanoate is CC[C@H](C)C(=O)O[C@H]1Cc2ccccc2[C@H]1N1C(=O)c2cccc3cccc(c23)C1=O.
What is the InChIKey of [(1R,2S)-1-(1,3-dioxobenzo[de]isoquinolin-2-yl)-2,3-dihydro-1H-inden-2-yl] (2S)-2-methylbutanoate?
The InChIKey is MCZSZWXUQVTUPC-VSUDMRMVSA-N. The full InChI is InChI=1S/C26H23NO4/c1-3-15(2)26(30)31-21-14-17-8-4-5-11-18(17)23(21)27-24(28)19-12-6-9-16-10-7-13-20(22(16)19)25(27)29/h4-13,15,21,23H,3,14H2,1-2H3/t15-,21-,23+/m0/s1.
What are the key properties of [(1R,2S)-1-(1,3-dioxobenzo[de]isoquinolin-2-yl)-2,3-dihydro-1H-inden-2-yl] (2S)-2-methylbutanoate?
[(1R,2S)-1-(1,3-dioxobenzo[de]isoquinolin-2-yl)-2,3-dihydro-1H-inden-2-yl] (2S)-2-methylbutanoate has a molecular weight of 413.47 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-1-(1,3-dioxobenzo[de]isoquinolin-2-yl)-2,3-dihydro-1H-inden-2-yl] (2S)-2-methylbutanoate is sourced from PubChem (CID 71480367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).