[(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxylate

C24H17Cl2N3O5 — CID 2411746

IUPAC[(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxylate
SMILESC[C@H](OC(=O)c1ccc2c(c1)C(=O)N(Cc1ccncc1)C2=O)C(=O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C24H17Cl2N3O5/c1-13(21(30)28-19-4-2-3-18(25)20(19)26)34-24(33)15-5-6-16-17(11-15)23(32)29(22(16)31)12-14-7-9-27-10-8-14/h2-11,13H,12H2,1H3,(H,28,30)/t13-/m0/s1
InChIKeyYWQCZZFUOKBMFA-ZDUSSCGKSA-N
MW498.32 g/mol
LogP4.37
Rot. Bonds6

About [(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxylate

[(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxylate (PubChem CID 2411746) has the molecular formula C24H17Cl2N3O5 and a molecular weight of 498.32 g/mol. Its IUPAC name is [(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxylate
PubChem CID2411746
Molecular FormulaC24H17Cl2N3O5
Molecular Weight498.32 g/mol
Exact Mass497.05
IUPAC Name[(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxylate
SMILESC[C@H](OC(=O)c1ccc2c(c1)C(=O)N(Cc1ccncc1)C2=O)C(=O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C24H17Cl2N3O5/c1-13(21(30)28-19-4-2-3-18(25)20(19)26)34-24(33)15-5-6-16-17(11-15)23(32)29(22(16)31)12-14-7-9-27-10-8-14/h2-11,13H,12H2,1H3,(H,28,30)/t13-/m0/s1
InChIKeyYWQCZZFUOKBMFA-ZDUSSCGKSA-N
XLogP4.37
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.32
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-oxo-1-(quinolin-5-ylamino)propan-2-yl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 51931560
[(2R)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 2625888
[1-(2-chloroanilino)-1-oxopropan-2-yl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 46623355
[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 55422192
[1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 55422166
N-(2-ethylphenyl)-1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide
CID 8839304
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 55422215
[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindole-5-carboxylate
CID 4055435
[1-oxo-1-(4-phenoxyanilino)propan-2-yl] 2-[(4-chlorophenyl)methyl]-1,3-dioxoisoindole-5-carboxylate
CID 4670584
[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxylate
CID 42898237
[(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 7478364
propan-2-yl 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 43018408

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxylate?
The IUPAC name of [(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxylate (CID 2411746) is [(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxylate.
What is the SMILES notation for [(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxylate?
The canonical SMILES for [(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxylate is C[C@H](OC(=O)c1ccc2c(c1)C(=O)N(Cc1ccncc1)C2=O)C(=O)Nc1cccc(Cl)c1Cl.
What is the InChIKey of [(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxylate?
The InChIKey is YWQCZZFUOKBMFA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H17Cl2N3O5/c1-13(21(30)28-19-4-2-3-18(25)20(19)26)34-24(33)15-5-6-16-17(11-15)23(32)29(22(16)31)12-14-7-9-27-10-8-14/h2-11,13H,12H2,1H3,(H,28,30)/t13-/m0/s1.
What are the key properties of [(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxylate?
[(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxylate has a molecular weight of 498.32 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxylate is sourced from PubChem (CID 2411746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).