(2S)-1-[2-(N-ethyl-4-fluoroanilino)acetyl]-2-methyl-2,3-dihydroindole-5-sulfonamide

C19H22FN3O3S — CID 52686297

IUPAC(2S)-1-[2-(N-ethyl-4-fluoroanilino)acetyl]-2-methyl-2,3-dihydroindole-5-sulfonamide
SMILESCCN(CC(=O)N1c2ccc(S(N)(=O)=O)cc2C[C@@H]1C)c1ccc(F)cc1
InChIInChI=1S/C19H22FN3O3S/c1-3-22(16-6-4-15(20)5-7-16)12-19(24)23-13(2)10-14-11-17(27(21,25)26)8-9-18(14)23/h4-9,11,13H,3,10,12H2,1-2H3,(H2,21,25,26)/t13-/m0/s1
InChIKeyOKAKQNKEEHXGMM-ZDUSSCGKSA-N
MW391.47 g/mol
LogP2.28
Rot. Bonds5

About (2S)-1-[2-(N-ethyl-4-fluoroanilino)acetyl]-2-methyl-2,3-dihydroindole-5-sulfonamide

(2S)-1-[2-(N-ethyl-4-fluoroanilino)acetyl]-2-methyl-2,3-dihydroindole-5-sulfonamide (PubChem CID 52686297) has the molecular formula C19H22FN3O3S and a molecular weight of 391.47 g/mol. Its IUPAC name is (2S)-1-[2-(N-ethyl-4-fluoroanilino)acetyl]-2-methyl-2,3-dihydroindole-5-sulfonamide.

Molecular Properties

Compound Name(2S)-1-[2-(N-ethyl-4-fluoroanilino)acetyl]-2-methyl-2,3-dihydroindole-5-sulfonamide
PubChem CID52686297
Molecular FormulaC19H22FN3O3S
Molecular Weight391.47 g/mol
Exact Mass391.14
IUPAC Name(2S)-1-[2-(N-ethyl-4-fluoroanilino)acetyl]-2-methyl-2,3-dihydroindole-5-sulfonamide
SMILESCCN(CC(=O)N1c2ccc(S(N)(=O)=O)cc2C[C@@H]1C)c1ccc(F)cc1
InChIInChI=1S/C19H22FN3O3S/c1-3-22(16-6-4-15(20)5-7-16)12-19(24)23-13(2)10-14-11-17(27(21,25)26)8-9-18(14)23/h4-9,11,13H,3,10,12H2,1-2H3,(H2,21,25,26)/t13-/m0/s1
InChIKeyOKAKQNKEEHXGMM-ZDUSSCGKSA-N
XLogP2.28
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[bis(2-methoxyethyl)amino]acetyl]-2-methyl-2,3-dihydroindole-5-sulfonamide
CID 43035984
2-methyl-1-[2-(2-methyl-N-propan-2-ylanilino)acetyl]-2,3-dihydroindole-5-sulfonamide
CID 86893523
1-[2-[4-(diethylsulfamoyl)piperazin-1-yl]acetyl]-2-methyl-2,3-dihydroindole-5-sulfonamide
CID 55498991
1-[2-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-2-methyl-2,3-dihydroindole-5-sulfonamide
CID 86959289
[2-(2-methyl-5-sulfamoyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate
CID 46671951
[2-(2-methyl-5-sulfamoyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate
CID 46425525
2-methyl-1-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]-2,3-dihydroindole-5-sulfonamide
CID 42922246
[2-(2-methyl-5-sulfamoyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 46644162
1-(2,4-difluorophenyl)sulfonyl-2-methyl-2,3-dihydroindole-5-sulfonamide
CID 24556080
2-methyl-1-[2-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)acetyl]-2,3-dihydroindole-5-sulfonamide
CID 42926134
[2-[(2R)-2-methyl-5-sulfamoyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate
CID 51567928
[2-[(2R)-2-methyl-5-sulfamoyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate
CID 27349129

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(N-ethyl-4-fluoroanilino)acetyl]-2-methyl-2,3-dihydroindole-5-sulfonamide?
The IUPAC name of (2S)-1-[2-(N-ethyl-4-fluoroanilino)acetyl]-2-methyl-2,3-dihydroindole-5-sulfonamide (CID 52686297) is (2S)-1-[2-(N-ethyl-4-fluoroanilino)acetyl]-2-methyl-2,3-dihydroindole-5-sulfonamide.
What is the SMILES notation for (2S)-1-[2-(N-ethyl-4-fluoroanilino)acetyl]-2-methyl-2,3-dihydroindole-5-sulfonamide?
The canonical SMILES for (2S)-1-[2-(N-ethyl-4-fluoroanilino)acetyl]-2-methyl-2,3-dihydroindole-5-sulfonamide is CCN(CC(=O)N1c2ccc(S(N)(=O)=O)cc2C[C@@H]1C)c1ccc(F)cc1.
What is the InChIKey of (2S)-1-[2-(N-ethyl-4-fluoroanilino)acetyl]-2-methyl-2,3-dihydroindole-5-sulfonamide?
The InChIKey is OKAKQNKEEHXGMM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H22FN3O3S/c1-3-22(16-6-4-15(20)5-7-16)12-19(24)23-13(2)10-14-11-17(27(21,25)26)8-9-18(14)23/h4-9,11,13H,3,10,12H2,1-2H3,(H2,21,25,26)/t13-/m0/s1.
What are the key properties of (2S)-1-[2-(N-ethyl-4-fluoroanilino)acetyl]-2-methyl-2,3-dihydroindole-5-sulfonamide?
(2S)-1-[2-(N-ethyl-4-fluoroanilino)acetyl]-2-methyl-2,3-dihydroindole-5-sulfonamide has a molecular weight of 391.47 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(N-ethyl-4-fluoroanilino)acetyl]-2-methyl-2,3-dihydroindole-5-sulfonamide is sourced from PubChem (CID 52686297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).