[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate

C28H25F3N2O5S — CID 2083158

IUPAC[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate
SMILESC=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cccc(C(=O)O[C@H](C)C(=O)N2CCc3ccccc32)c1
InChIInChI=1S/C28H25F3N2O5S/c1-3-15-33(23-11-7-10-22(18-23)28(29,30)31)39(36,37)24-12-6-9-21(17-24)27(35)38-19(2)26(34)32-16-14-20-8-4-5-13-25(20)32/h3-13,17-19H,1,14-16H2,2H3/t19-/m1/s1
InChIKeyGCNQKWHFGYGOMS-LJQANCHMSA-N
MW558.58 g/mol
LogP5.22
Rot. Bonds8

About [(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate

[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate (PubChem CID 2083158) has the molecular formula C28H25F3N2O5S and a molecular weight of 558.58 g/mol. Its IUPAC name is [(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate.

Molecular Properties

Compound Name[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate
PubChem CID2083158
Molecular FormulaC28H25F3N2O5S
Molecular Weight558.58 g/mol
Exact Mass558.14
IUPAC Name[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate
SMILESC=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cccc(C(=O)O[C@H](C)C(=O)N2CCc3ccccc32)c1
InChIInChI=1S/C28H25F3N2O5S/c1-3-15-33(23-11-7-10-22(18-23)28(29,30)31)39(36,37)24-12-6-9-21(17-24)27(35)38-19(2)26(34)32-16-14-20-8-4-5-13-25(20)32/h3-13,17-19H,1,14-16H2,2H3/t19-/m1/s1
InChIKeyGCNQKWHFGYGOMS-LJQANCHMSA-N
XLogP5.22
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.58
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-amino-1-oxopropan-2-yl] 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 2550254
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-methylsulfonylbenzoate
CID 51485336
cyanomethyl 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 3395491
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 4267951
[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-[phenyl(prop-2-enyl)sulfamoyl]benzoate
CID 2595869
[(2S)-1-amino-1-oxopropan-2-yl] 4-chloro-3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 2485309
N-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-N-[3-(trifluoromethyl)phenyl]methanesulfonamide
CID 132664033
3-(2,6-dimethylmorpholine-4-carbonyl)-N-prop-2-enyl-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 43002675
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] benzoate
CID 2661512
3-(3,3-dimethylmorpholine-4-carbonyl)-N-prop-2-enyl-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 55984950
methyl 3-[methyl-[3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoyl]amino]propanoate
CID 55884354
[(2R)-1-oxo-1-phenylpropan-2-yl] 3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
CID 2609446

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate?
The IUPAC name of [(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate (CID 2083158) is [(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate.
What is the SMILES notation for [(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate?
The canonical SMILES for [(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate is C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cccc(C(=O)O[C@H](C)C(=O)N2CCc3ccccc32)c1.
What is the InChIKey of [(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate?
The InChIKey is GCNQKWHFGYGOMS-LJQANCHMSA-N. The full InChI is InChI=1S/C28H25F3N2O5S/c1-3-15-33(23-11-7-10-22(18-23)28(29,30)31)39(36,37)24-12-6-9-21(17-24)27(35)38-19(2)26(34)32-16-14-20-8-4-5-13-25(20)32/h3-13,17-19H,1,14-16H2,2H3/t19-/m1/s1.
What are the key properties of [(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate?
[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate has a molecular weight of 558.58 g/mol, XLogP of 5.22, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate is sourced from PubChem (CID 2083158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).