(1,3-dioxo-4,5-dihydroisoindol-2-yl) (2S)-2-methylcyclopropane-1-carboxylate;3-fluoro-1-(2,2,2-trifluoroethyl)indazole

C22H19F4N3O4 — CID 157033509

IUPAC(1,3-dioxo-4,5-dihydroisoindol-2-yl) (2S)-2-methylcyclopropane-1-carboxylate;3-fluoro-1-(2,2,2-trifluoroethyl)indazole
SMILESC[C@H]1CC1C(=O)ON1C(=O)C2=C(CCC=C2)C1=O.Fc1nn(CC(F)(F)F)c2ccccc12
InChIInChI=1S/C13H13NO4.C9H6F4N2/c1-7-6-10(7)13(17)18-14-11(15)8-4-2-3-5-9(8)12(14)16;10-8-6-3-1-2-4-7(6)15(14-8)5-9(11,12)13/h2,4,7,10H,3,5-6H2,1H3;1-4H,5H2/t7-,10?;/m0./s1
InChIKeyAEGDDHOXDPIXBO-WFWYDLLNSA-N
MW465.40 g/mol
LogP3.85
Rot. Bonds3

About (1,3-dioxo-4,5-dihydroisoindol-2-yl) (2S)-2-methylcyclopropane-1-carboxylate;3-fluoro-1-(2,2,2-trifluoroethyl)indazole

(1,3-dioxo-4,5-dihydroisoindol-2-yl) (2S)-2-methylcyclopropane-1-carboxylate;3-fluoro-1-(2,2,2-trifluoroethyl)indazole (PubChem CID 157033509) has the molecular formula C22H19F4N3O4 and a molecular weight of 465.40 g/mol. Its IUPAC name is (1,3-dioxo-4,5-dihydroisoindol-2-yl) (2S)-2-methylcyclopropane-1-carboxylate;3-fluoro-1-(2,2,2-trifluoroethyl)indazole.

Molecular Properties

Compound Name(1,3-dioxo-4,5-dihydroisoindol-2-yl) (2S)-2-methylcyclopropane-1-carboxylate;3-fluoro-1-(2,2,2-trifluoroethyl)indazole
PubChem CID157033509
Molecular FormulaC22H19F4N3O4
Molecular Weight465.40 g/mol
Exact Mass465.13
IUPAC Name(1,3-dioxo-4,5-dihydroisoindol-2-yl) (2S)-2-methylcyclopropane-1-carboxylate;3-fluoro-1-(2,2,2-trifluoroethyl)indazole
SMILESC[C@H]1CC1C(=O)ON1C(=O)C2=C(CCC=C2)C1=O.Fc1nn(CC(F)(F)F)c2ccccc12
InChIInChI=1S/C13H13NO4.C9H6F4N2/c1-7-6-10(7)13(17)18-14-11(15)8-4-2-3-5-9(8)12(14)16;10-8-6-3-1-2-4-7(6)15(14-8)5-9(11,12)13/h2,4,7,10H,3,5-6H2,1H3;1-4H,5H2/t7-,10?;/m0./s1
InChIKeyAEGDDHOXDPIXBO-WFWYDLLNSA-N
XLogP3.85
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.40
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,3-dioxo-4,5-dihydroisoindol-2-yl) (2S)-2-methylcyclopropane-1-carboxylate;3-fluoro-1-(2,2,2-trifluoroethyl)indazole?
The IUPAC name of (1,3-dioxo-4,5-dihydroisoindol-2-yl) (2S)-2-methylcyclopropane-1-carboxylate;3-fluoro-1-(2,2,2-trifluoroethyl)indazole (CID 157033509) is (1,3-dioxo-4,5-dihydroisoindol-2-yl) (2S)-2-methylcyclopropane-1-carboxylate;3-fluoro-1-(2,2,2-trifluoroethyl)indazole.
What is the SMILES notation for (1,3-dioxo-4,5-dihydroisoindol-2-yl) (2S)-2-methylcyclopropane-1-carboxylate;3-fluoro-1-(2,2,2-trifluoroethyl)indazole?
The canonical SMILES for (1,3-dioxo-4,5-dihydroisoindol-2-yl) (2S)-2-methylcyclopropane-1-carboxylate;3-fluoro-1-(2,2,2-trifluoroethyl)indazole is C[C@H]1CC1C(=O)ON1C(=O)C2=C(CCC=C2)C1=O.Fc1nn(CC(F)(F)F)c2ccccc12.
What is the InChIKey of (1,3-dioxo-4,5-dihydroisoindol-2-yl) (2S)-2-methylcyclopropane-1-carboxylate;3-fluoro-1-(2,2,2-trifluoroethyl)indazole?
The InChIKey is AEGDDHOXDPIXBO-WFWYDLLNSA-N. The full InChI is InChI=1S/C13H13NO4.C9H6F4N2/c1-7-6-10(7)13(17)18-14-11(15)8-4-2-3-5-9(8)12(14)16;10-8-6-3-1-2-4-7(6)15(14-8)5-9(11,12)13/h2,4,7,10H,3,5-6H2,1H3;1-4H,5H2/t7-,10?;/m0./s1.
What are the key properties of (1,3-dioxo-4,5-dihydroisoindol-2-yl) (2S)-2-methylcyclopropane-1-carboxylate;3-fluoro-1-(2,2,2-trifluoroethyl)indazole?
(1,3-dioxo-4,5-dihydroisoindol-2-yl) (2S)-2-methylcyclopropane-1-carboxylate;3-fluoro-1-(2,2,2-trifluoroethyl)indazole has a molecular weight of 465.40 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxo-4,5-dihydroisoindol-2-yl) (2S)-2-methylcyclopropane-1-carboxylate;3-fluoro-1-(2,2,2-trifluoroethyl)indazole is sourced from PubChem (CID 157033509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).