[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 4-fluorobenzoate

C18H16FNO3 — CID 2661473

IUPAC[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 4-fluorobenzoate
SMILESC[C@H](OC(=O)c1ccc(F)cc1)C(=O)N1CCc2ccccc21
InChIInChI=1S/C18H16FNO3/c1-12(23-18(22)14-6-8-15(19)9-7-14)17(21)20-11-10-13-4-2-3-5-16(13)20/h2-9,12H,10-11H2,1H3/t12-/m0/s1
InChIKeySHTRQMWSXNSKPU-LBPRGKRZSA-N
MW313.33 g/mol
LogP2.96
Rot. Bonds3

About [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 4-fluorobenzoate

[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 4-fluorobenzoate (PubChem CID 2661473) has the molecular formula C18H16FNO3 and a molecular weight of 313.33 g/mol. Its IUPAC name is [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 4-fluorobenzoate.

Molecular Properties

Compound Name[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 4-fluorobenzoate
PubChem CID2661473
Molecular FormulaC18H16FNO3
Molecular Weight313.33 g/mol
Exact Mass313.11
IUPAC Name[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 4-fluorobenzoate
SMILESC[C@H](OC(=O)c1ccc(F)cc1)C(=O)N1CCc2ccccc21
InChIInChI=1S/C18H16FNO3/c1-12(23-18(22)14-6-8-15(19)9-7-14)17(21)20-11-10-13-4-2-3-5-16(13)20/h2-9,12H,10-11H2,1H3/t12-/m0/s1
InChIKeySHTRQMWSXNSKPU-LBPRGKRZSA-N
XLogP2.96
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 52.96
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] benzoate
CID 2661512
[(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-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 42898545
[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2,4-difluorobenzoate
CID 4876669
[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 4-(2-methylpropoxy)benzoate
CID 18289324
[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-(4-fluorophenyl)acetate
CID 16524104
[(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

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 4-fluorobenzoate?
The IUPAC name of [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 4-fluorobenzoate (CID 2661473) is [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 4-fluorobenzoate.
What is the SMILES notation for [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 4-fluorobenzoate?
The canonical SMILES for [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 4-fluorobenzoate is C[C@H](OC(=O)c1ccc(F)cc1)C(=O)N1CCc2ccccc21.
What is the InChIKey of [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 4-fluorobenzoate?
The InChIKey is SHTRQMWSXNSKPU-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H16FNO3/c1-12(23-18(22)14-6-8-15(19)9-7-14)17(21)20-11-10-13-4-2-3-5-16(13)20/h2-9,12H,10-11H2,1H3/t12-/m0/s1.
What are the key properties of [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 4-fluorobenzoate?
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 4-fluorobenzoate has a molecular weight of 313.33 g/mol, XLogP of 2.96, 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] 4-fluorobenzoate is sourced from PubChem (CID 2661473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).