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

C26H21N3O5 — CID 42898237

IUPAC[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxylate
SMILESCC(OC(=O)c1ccc2c(c1)C(=O)N(Cc1ccncc1)C2=O)C(=O)N1CCc2ccccc21
InChIInChI=1S/C26H21N3O5/c1-16(23(30)28-13-10-18-4-2-3-5-22(18)28)34-26(33)19-6-7-20-21(14-19)25(32)29(24(20)31)15-17-8-11-27-12-9-17/h2-9,11-12,14,16H,10,13,15H2,1H3
InChIKeyKQSXZRULKQLFEA-UHFFFAOYSA-N
MW455.47 g/mol
LogP3.01
Rot. Bonds5

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

[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxylate (PubChem CID 42898237) has the molecular formula C26H21N3O5 and a molecular weight of 455.47 g/mol. Its IUPAC name is [1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxylate.

Molecular Properties

Compound Name[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxylate
PubChem CID42898237
Molecular FormulaC26H21N3O5
Molecular Weight455.47 g/mol
Exact Mass455.15
IUPAC Name[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxylate
SMILESCC(OC(=O)c1ccc2c(c1)C(=O)N(Cc1ccncc1)C2=O)C(=O)N1CCc2ccccc21
InChIInChI=1S/C26H21N3O5/c1-16(23(30)28-13-10-18-4-2-3-5-22(18)28)34-26(33)19-6-7-20-21(14-19)25(32)29(24(20)31)15-17-8-11-27-12-9-17/h2-9,11-12,14,16H,10,13,15H2,1H3
InChIKeyKQSXZRULKQLFEA-UHFFFAOYSA-N
XLogP3.01
TPSA96.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 7889723
[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 16510699
[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 7738693
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] naphthalene-2-carboxylate
CID 2661530
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] benzoate
CID 2661512
[(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 8601021
[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 4239249
[(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxylate
CID 2411746
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 2661473
propan-2-yl 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 43018408
[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-(dimethylamino)pyridine-4-carboxylate
CID 56812902
[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 18192249

Frequently Asked Questions

What is the IUPAC name of [1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxylate?
The IUPAC name of [1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxylate (CID 42898237) is [1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxylate.
What is the SMILES notation for [1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxylate?
The canonical SMILES for [1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxylate is CC(OC(=O)c1ccc2c(c1)C(=O)N(Cc1ccncc1)C2=O)C(=O)N1CCc2ccccc21.
What is the InChIKey of [1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxylate?
The InChIKey is KQSXZRULKQLFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O5/c1-16(23(30)28-13-10-18-4-2-3-5-22(18)28)34-26(33)19-6-7-20-21(14-19)25(32)29(24(20)31)15-17-8-11-27-12-9-17/h2-9,11-12,14,16H,10,13,15H2,1H3.
What are the key properties of [1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxylate?
[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxylate has a molecular weight of 455.47 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxylate is sourced from PubChem (CID 42898237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).