[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate

C22H20N2O5 — CID 42898545

IUPAC[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
SMILESCC(OC(=O)c1ccc(N2C(=O)CCC2=O)cc1)C(=O)N1CCc2ccccc21
InChIInChI=1S/C22H20N2O5/c1-14(21(27)23-13-12-15-4-2-3-5-18(15)23)29-22(28)16-6-8-17(9-7-16)24-19(25)10-11-20(24)26/h2-9,14H,10-13H2,1H3
InChIKeyBLWKTOWEFLTXIS-UHFFFAOYSA-N
MW392.41 g/mol
LogP2.47
Rot. Bonds4

About [1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate

[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate (PubChem CID 42898545) has the molecular formula C22H20N2O5 and a molecular weight of 392.41 g/mol. Its IUPAC name is [1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Name[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
PubChem CID42898545
Molecular FormulaC22H20N2O5
Molecular Weight392.41 g/mol
Exact Mass392.14
IUPAC Name[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
SMILESCC(OC(=O)c1ccc(N2C(=O)CCC2=O)cc1)C(=O)N1CCc2ccccc21
InChIInChI=1S/C22H20N2O5/c1-14(21(27)23-13-12-15-4-2-3-5-18(15)23)29-22(28)16-6-8-17(9-7-16)24-19(25)10-11-20(24)26/h2-9,14H,10-13H2,1H3
InChIKeyBLWKTOWEFLTXIS-UHFFFAOYSA-N
XLogP2.47
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] benzoate
CID 2661512
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 2661473
[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 7889723
[(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] 4-nitrobenzoate
CID 7834867
[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 4-(2-methylpropoxy)benzoate
CID 18289324
[(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 29246718
[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3,5-dimethoxybenzoate
CID 16523585
[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 18192249
[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8647011
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-chlorobenzoate
CID 2078561
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-benzoylbenzoate
CID 2661465

Frequently Asked Questions

What is the IUPAC name of [1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate?
The IUPAC name of [1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate (CID 42898545) is [1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for [1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate?
The canonical SMILES for [1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate is CC(OC(=O)c1ccc(N2C(=O)CCC2=O)cc1)C(=O)N1CCc2ccccc21.
What is the InChIKey of [1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate?
The InChIKey is BLWKTOWEFLTXIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O5/c1-14(21(27)23-13-12-15-4-2-3-5-18(15)23)29-22(28)16-6-8-17(9-7-16)24-19(25)10-11-20(24)26/h2-9,14H,10-13H2,1H3.
What are the key properties of [1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate?
[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate has a molecular weight of 392.41 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 42898545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).