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

C19H17BrO4 — CID 7786288

IUPAC[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 5-bromo-2-hydroxybenzoate
SMILESC[C@H](OC(=O)c1cc(Br)ccc1O)C(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C19H17BrO4/c1-11(24-19(23)16-10-15(20)7-8-17(16)21)18(22)14-6-5-12-3-2-4-13(12)9-14/h5-11,21H,2-4H2,1H3/t11-/m0/s1
InChIKeyZOOAVCHPBZGXHN-NSHDSACASA-N
MW389.25 g/mol
LogP4.07
Rot. Bonds4

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

[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 5-bromo-2-hydroxybenzoate (PubChem CID 7786288) has the molecular formula C19H17BrO4 and a molecular weight of 389.25 g/mol. Its IUPAC name is [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 5-bromo-2-hydroxybenzoate.

Molecular Properties

Compound Name[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 5-bromo-2-hydroxybenzoate
PubChem CID7786288
Molecular FormulaC19H17BrO4
Molecular Weight389.25 g/mol
Exact Mass388.03
IUPAC Name[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 5-bromo-2-hydroxybenzoate
SMILESC[C@H](OC(=O)c1cc(Br)ccc1O)C(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C19H17BrO4/c1-11(24-19(23)16-10-15(20)7-8-17(16)21)18(22)14-6-5-12-3-2-4-13(12)9-14/h5-11,21H,2-4H2,1H3/t11-/m0/s1
InChIKeyZOOAVCHPBZGXHN-NSHDSACASA-N
XLogP4.07
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.25
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Launch Full Analysis

Related Compounds

[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 5-bromo-2-hydroxybenzoate
CID 7786289
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-bromobenzoate
CID 7866252
[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2,5-dimethylbenzoate
CID 7743797
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 5-bromo-2-hydroxybenzoate
CID 7786303
[1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 4-(cyclopropanecarbonylamino)benzoate
CID 42986216
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate
CID 7170377
[(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
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate
CID 7467911
[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 4-nitrobenzoate
CID 7834734
[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-methoxy-4-methylsulfanylbenzoate
CID 7767577
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3,4-diethoxybenzoate
CID 7785718

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 5-bromo-2-hydroxybenzoate?
The IUPAC name of [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 5-bromo-2-hydroxybenzoate (CID 7786288) is [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 5-bromo-2-hydroxybenzoate.
What is the SMILES notation for [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 5-bromo-2-hydroxybenzoate?
The canonical SMILES for [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 5-bromo-2-hydroxybenzoate is C[C@H](OC(=O)c1cc(Br)ccc1O)C(=O)c1ccc2c(c1)CCC2.
What is the InChIKey of [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 5-bromo-2-hydroxybenzoate?
The InChIKey is ZOOAVCHPBZGXHN-NSHDSACASA-N. The full InChI is InChI=1S/C19H17BrO4/c1-11(24-19(23)16-10-15(20)7-8-17(16)21)18(22)14-6-5-12-3-2-4-13(12)9-14/h5-11,21H,2-4H2,1H3/t11-/m0/s1.
What are the key properties of [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 5-bromo-2-hydroxybenzoate?
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 5-bromo-2-hydroxybenzoate has a molecular weight of 389.25 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 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] 5-bromo-2-hydroxybenzoate is sourced from PubChem (CID 7786288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).