[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-bromobenzoate

C19H17BrO3 — CID 7866252

IUPAC[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-bromobenzoate
SMILESC[C@H](OC(=O)c1ccccc1Br)C(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C19H17BrO3/c1-12(23-19(22)16-7-2-3-8-17(16)20)18(21)15-10-9-13-5-4-6-14(13)11-15/h2-3,7-12H,4-6H2,1H3/t12-/m0/s1
InChIKeyYFLBCTVAIPIESZ-LBPRGKRZSA-N
MW373.25 g/mol
LogP4.37
Rot. Bonds4

About [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-bromobenzoate

[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-bromobenzoate (PubChem CID 7866252) has the molecular formula C19H17BrO3 and a molecular weight of 373.25 g/mol. Its IUPAC name is [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-bromobenzoate.

Molecular Properties

Compound Name[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-bromobenzoate
PubChem CID7866252
Molecular FormulaC19H17BrO3
Molecular Weight373.25 g/mol
Exact Mass372.04
IUPAC Name[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-bromobenzoate
SMILESC[C@H](OC(=O)c1ccccc1Br)C(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C19H17BrO3/c1-12(23-19(22)16-7-2-3-8-17(16)20)18(21)15-10-9-13-5-4-6-14(13)11-15/h2-3,7-12H,4-6H2,1H3/t12-/m0/s1
InChIKeyYFLBCTVAIPIESZ-LBPRGKRZSA-N
XLogP4.37
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.25
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-bromobenzoate with MolForge

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Related Compounds

[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 5-bromo-2-hydroxybenzoate
CID 7786288
[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 5-bromo-2-hydroxybenzoate
CID 7786289
[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2,5-dimethylbenzoate
CID 7743797
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-bromobenzoate
CID 2623941
[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 7645429
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate
CID 7761801
[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
CID 7794882
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2-bromobenzoate
CID 7476787
[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-methyl-5-methylsulfonylbenzoate
CID 7849248
[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-chloro-5-methylsulfonylbenzoate
CID 7466260
[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 7490560
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate
CID 7170377

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-bromobenzoate?
The IUPAC name of [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-bromobenzoate (CID 7866252) is [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-bromobenzoate.
What is the SMILES notation for [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-bromobenzoate?
The canonical SMILES for [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-bromobenzoate is C[C@H](OC(=O)c1ccccc1Br)C(=O)c1ccc2c(c1)CCC2.
What is the InChIKey of [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-bromobenzoate?
The InChIKey is YFLBCTVAIPIESZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H17BrO3/c1-12(23-19(22)16-7-2-3-8-17(16)20)18(21)15-10-9-13-5-4-6-14(13)11-15/h2-3,7-12H,4-6H2,1H3/t12-/m0/s1.
What are the key properties of [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-bromobenzoate?
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-bromobenzoate has a molecular weight of 373.25 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-bromobenzoate is sourced from PubChem (CID 7866252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).