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

C19H19NO5S — CID 51485336

IUPAC[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-methylsulfonylbenzoate
SMILESC[C@H](OC(=O)c1cccc(S(C)(=O)=O)c1)C(=O)N1CCc2ccccc21
InChIInChI=1S/C19H19NO5S/c1-13(18(21)20-11-10-14-6-3-4-9-17(14)20)25-19(22)15-7-5-8-16(12-15)26(2,23)24/h3-9,12-13H,10-11H2,1-2H3/t13-/m0/s1
InChIKeyGNJYQWGQLSCMTP-ZDUSSCGKSA-N
MW373.43 g/mol
LogP2.22
Rot. Bonds4

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

[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-methylsulfonylbenzoate (PubChem CID 51485336) has the molecular formula C19H19NO5S and a molecular weight of 373.43 g/mol. Its IUPAC name is [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-methylsulfonylbenzoate.

Molecular Properties

Compound Name[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-methylsulfonylbenzoate
PubChem CID51485336
Molecular FormulaC19H19NO5S
Molecular Weight373.43 g/mol
Exact Mass373.10
IUPAC Name[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-methylsulfonylbenzoate
SMILESC[C@H](OC(=O)c1cccc(S(C)(=O)=O)c1)C(=O)N1CCc2ccccc21
InChIInChI=1S/C19H19NO5S/c1-13(18(21)20-11-10-14-6-3-4-9-17(14)20)25-19(22)15-7-5-8-16(12-15)26(2,23)24/h3-9,12-13H,10-11H2,1-2H3/t13-/m0/s1
InChIKeyGNJYQWGQLSCMTP-ZDUSSCGKSA-N
XLogP2.22
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] benzoate
CID 2661512
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] naphthalene-2-carboxylate
CID 2661530
[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 2661853
[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-chloro-3-sulfamoylbenzoate
CID 16537968
[(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
[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-(tetrazol-1-yl)benzoate
CID 18080808
[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 18192249
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8521044
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-benzoylbenzoate
CID 2661465
[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 2083158

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-methylsulfonylbenzoate?
The IUPAC name of [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-methylsulfonylbenzoate (CID 51485336) is [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-methylsulfonylbenzoate.
What is the SMILES notation for [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-methylsulfonylbenzoate?
The canonical SMILES for [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-methylsulfonylbenzoate is C[C@H](OC(=O)c1cccc(S(C)(=O)=O)c1)C(=O)N1CCc2ccccc21.
What is the InChIKey of [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-methylsulfonylbenzoate?
The InChIKey is GNJYQWGQLSCMTP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H19NO5S/c1-13(18(21)20-11-10-14-6-3-4-9-17(14)20)25-19(22)15-7-5-8-16(12-15)26(2,23)24/h3-9,12-13H,10-11H2,1-2H3/t13-/m0/s1.
What are the key properties of [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-methylsulfonylbenzoate?
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-methylsulfonylbenzoate has a molecular weight of 373.43 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-methylsulfonylbenzoate is sourced from PubChem (CID 51485336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).