[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] benzoate

C18H17NO3 — CID 2661512

IUPAC[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] benzoate
SMILESC[C@H](OC(=O)c1ccccc1)C(=O)N1CCc2ccccc21
InChIInChI=1S/C18H17NO3/c1-13(22-18(21)15-8-3-2-4-9-15)17(20)19-12-11-14-7-5-6-10-16(14)19/h2-10,13H,11-12H2,1H3/t13-/m0/s1
InChIKeyQBKRIVHLNDJINJ-ZDUSSCGKSA-N
MW295.34 g/mol
LogP2.82
Rot. Bonds3

About [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] benzoate

[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] benzoate (PubChem CID 2661512) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] benzoate.

Molecular Properties

Compound Name[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] benzoate
PubChem CID2661512
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Name[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] benzoate
SMILESC[C@H](OC(=O)c1ccccc1)C(=O)N1CCc2ccccc21
InChIInChI=1S/C18H17NO3/c1-13(22-18(21)15-8-3-2-4-9-15)17(20)19-12-11-14-7-5-6-10-16(14)19/h2-10,13H,11-12H2,1H3/t13-/m0/s1
InChIKeyQBKRIVHLNDJINJ-ZDUSSCGKSA-N
XLogP2.82
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(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] 2-benzoylbenzoate
CID 2661465
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] naphthalene-2-carboxylate
CID 2661530
[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 42898545
[(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] 3,5-dimethoxybenzoate
CID 16523585
[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 4-(2-methylpropoxy)benzoate
CID 18289324
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-methylsulfonylbenzoate
CID 51485336
[(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 29246718
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-chlorobenzoate
CID 2078561
[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 [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] benzoate?
The IUPAC name of [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] benzoate (CID 2661512) is [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] benzoate.
What is the SMILES notation for [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] benzoate?
The canonical SMILES for [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] benzoate is C[C@H](OC(=O)c1ccccc1)C(=O)N1CCc2ccccc21.
What is the InChIKey of [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] benzoate?
The InChIKey is QBKRIVHLNDJINJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H17NO3/c1-13(22-18(21)15-8-3-2-4-9-15)17(20)19-12-11-14-7-5-6-10-16(14)19/h2-10,13H,11-12H2,1H3/t13-/m0/s1.
What are the key properties of [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] benzoate?
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] benzoate has a molecular weight of 295.34 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] benzoate is sourced from PubChem (CID 2661512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).