[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-propan-2-ylbenzoate

C20H21NO3 — CID 2715336

IUPAC[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-propan-2-ylbenzoate
SMILESCC(C)c1ccc(C(=O)OCC(=O)N2CCc3ccccc32)cc1
InChIInChI=1S/C20H21NO3/c1-14(2)15-7-9-17(10-8-15)20(23)24-13-19(22)21-12-11-16-5-3-4-6-18(16)21/h3-10,14H,11-13H2,1-2H3
InChIKeyNJZBEYXKUIZOFW-UHFFFAOYSA-N
MW323.39 g/mol
LogP3.56
Rot. Bonds4

About [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-propan-2-ylbenzoate

[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-propan-2-ylbenzoate (PubChem CID 2715336) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-propan-2-ylbenzoate.

Molecular Properties

Compound Name[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-propan-2-ylbenzoate
PubChem CID2715336
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-propan-2-ylbenzoate
SMILESCC(C)c1ccc(C(=O)OCC(=O)N2CCc3ccccc32)cc1
InChIInChI=1S/C20H21NO3/c1-14(2)15-7-9-17(10-8-15)20(23)24-13-19(22)21-12-11-16-5-3-4-6-18(16)21/h3-10,14H,11-13H2,1-2H3
InChIKeyNJZBEYXKUIZOFW-UHFFFAOYSA-N
XLogP3.56
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] benzoate
CID 2361400
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010543
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2,6-dichlorobenzoate
CID 2467912
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 27065887
1-(2,3-dihydroindol-1-yl)-2-[[(1R)-1-(4-propan-2-ylphenyl)ethyl]amino]ethanone
CID 9439923
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate
CID 8507117
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 7678688
1-(2,3-dihydroindol-1-yl)-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethoxy]ethanone
CID 3405769
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-oxo-3,4-dihydro-1H-quinoline-6-carboxylate
CID 18101061
3-(4-aminophenyl)-1-(2,3-dihydroindol-1-yl)butan-1-one
CID 104502030
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-(methylamino)benzoate
CID 2542921
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] furan-2-carboxylate
CID 2429900

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-propan-2-ylbenzoate?
The IUPAC name of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-propan-2-ylbenzoate (CID 2715336) is [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-propan-2-ylbenzoate.
What is the SMILES notation for [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-propan-2-ylbenzoate?
The canonical SMILES for [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-propan-2-ylbenzoate is CC(C)c1ccc(C(=O)OCC(=O)N2CCc3ccccc32)cc1.
What is the InChIKey of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-propan-2-ylbenzoate?
The InChIKey is NJZBEYXKUIZOFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3/c1-14(2)15-7-9-17(10-8-15)20(23)24-13-19(22)21-12-11-16-5-3-4-6-18(16)21/h3-10,14H,11-13H2,1-2H3.
What are the key properties of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-propan-2-ylbenzoate?
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-propan-2-ylbenzoate has a molecular weight of 323.39 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-propan-2-ylbenzoate is sourced from PubChem (CID 2715336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).