7-fluoro-1-[(1S,2S)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-3,3-dimethylindol-2-one

C20H23FN2O2 — CID 68904155

IUPAC7-fluoro-1-[(1S,2S)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-3,3-dimethylindol-2-one
SMILESCNC[C@H](O)[C@H](c1ccccc1)N1C(=O)C(C)(C)c2cccc(F)c21
InChIInChI=1S/C20H23FN2O2/c1-20(2)14-10-7-11-15(21)18(14)23(19(20)25)17(16(24)12-22-3)13-8-5-4-6-9-13/h4-11,16-17,22,24H,12H2,1-3H3/t16-,17-/m0/s1
InChIKeyDADFMLWKOVZVKM-IRXDYDNUSA-N
MW342.41 g/mol
LogP2.77
Rot. Bonds5

About 7-fluoro-1-[(1S,2S)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-3,3-dimethylindol-2-one

7-fluoro-1-[(1S,2S)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-3,3-dimethylindol-2-one (PubChem CID 68904155) has the molecular formula C20H23FN2O2 and a molecular weight of 342.41 g/mol. Its IUPAC name is 7-fluoro-1-[(1S,2S)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-3,3-dimethylindol-2-one.

Molecular Properties

Compound Name7-fluoro-1-[(1S,2S)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-3,3-dimethylindol-2-one
PubChem CID68904155
Molecular FormulaC20H23FN2O2
Molecular Weight342.41 g/mol
Exact Mass342.17
IUPAC Name7-fluoro-1-[(1S,2S)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-3,3-dimethylindol-2-one
SMILESCNC[C@H](O)[C@H](c1ccccc1)N1C(=O)C(C)(C)c2cccc(F)c21
InChIInChI=1S/C20H23FN2O2/c1-20(2)14-10-7-11-15(21)18(14)23(19(20)25)17(16(24)12-22-3)13-8-5-4-6-9-13/h4-11,16-17,22,24H,12H2,1-3H3/t16-,17-/m0/s1
InChIKeyDADFMLWKOVZVKM-IRXDYDNUSA-N
XLogP2.77
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.41
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1S,2R)-1-(3-chloro-5-fluorophenyl)-2-hydroxy-3-(methylamino)propyl]-7-fluoro-3,3-dimethylindol-2-one
CID 58837425
1-[(1S,2S)-1-(3-chloro-5-fluorophenyl)-2-hydroxy-3-(methylamino)propyl]-7-fluoro-3,3-dimethylindol-2-one;hydrochloride
CID 69159118
1-[(1S,2R)-1-(3-chlorophenyl)-2-hydroxy-3-(methylamino)propyl]-7-fluoro-3,3-dimethylindol-2-one;1-[(1S,2R)-1-(3,5-difluorophenyl)-2-hydroxy-3-(methylamino)propyl]-7-fluoro-3,3-dimethylindol-2-one;7-fluoro-1-[(1S,2R)-1-(3-fluorophenyl)-2-hydroxy-3-(methylamino)propyl]-3,3-dimethylindol-2-one
CID 157407018
5-bromo-1-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-3,3-dimethylindol-2-one;hydrochloride
CID 68903999
1-[(1S,2S)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-3,3-dimethyl-5-phenylmethoxyindol-2-one;hydrochloride
CID 69456962
(1S,2R)-1-(7-fluoro-2,3-dihydroindol-1-yl)-3-(methylamino)-1-phenylpropan-2-ol;hydrochloride
CID 69458999
5,7-difluoro-1-[(1S,2S)-1-(3-fluorophenyl)-2,3-dihydroxypropyl]-3,3-dimethylindol-2-one
CID 69160056
5'-bromo-1'-[(1S)-2-hydroxy-3-(methylamino)-1-phenylpropyl]spiro[cyclohexane-1,3'-indole]-2'-one
CID 71020516
1'-[(1S,2S)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-2'-oxospiro[cyclohexane-1,3'-indole]-5'-carbonitrile;hydrochloride
CID 69457716
(1S,2S)-3-chloro-1-(7-fluoro-3,3-dimethyl-2H-indol-1-yl)-1-phenylpropan-2-ol
CID 141126934
1'-[2-hydroxy-3-(methylamino)-1-phenylpropyl]-6'-methoxyspiro[cyclohexane-1,3'-indole]-2'-one
CID 69459286
1'-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-5'-phenylmethoxyspiro[cyclohexane-1,3'-indole]-2'-one
CID 58837470

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-1-[(1S,2S)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-3,3-dimethylindol-2-one?
The IUPAC name of 7-fluoro-1-[(1S,2S)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-3,3-dimethylindol-2-one (CID 68904155) is 7-fluoro-1-[(1S,2S)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-3,3-dimethylindol-2-one.
What is the SMILES notation for 7-fluoro-1-[(1S,2S)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-3,3-dimethylindol-2-one?
The canonical SMILES for 7-fluoro-1-[(1S,2S)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-3,3-dimethylindol-2-one is CNC[C@H](O)[C@H](c1ccccc1)N1C(=O)C(C)(C)c2cccc(F)c21.
What is the InChIKey of 7-fluoro-1-[(1S,2S)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-3,3-dimethylindol-2-one?
The InChIKey is DADFMLWKOVZVKM-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H23FN2O2/c1-20(2)14-10-7-11-15(21)18(14)23(19(20)25)17(16(24)12-22-3)13-8-5-4-6-9-13/h4-11,16-17,22,24H,12H2,1-3H3/t16-,17-/m0/s1.
What are the key properties of 7-fluoro-1-[(1S,2S)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-3,3-dimethylindol-2-one?
7-fluoro-1-[(1S,2S)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-3,3-dimethylindol-2-one has a molecular weight of 342.41 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-1-[(1S,2S)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-3,3-dimethylindol-2-one is sourced from PubChem (CID 68904155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).