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

C60H65ClF6N6O6 — CID 157407018

IUPAC1-[(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
SMILESCNC[C@@H](O)[C@H](c1cc(F)cc(F)c1)N1C(=O)C(C)(C)c2cccc(F)c21.CNC[C@@H](O)[C@H](c1cccc(Cl)c1)N1C(=O)C(C)(C)c2cccc(F)c21.CNC[C@@H](O)[C@H](c1cccc(F)c1)N1C(=O)C(C)(C)c2cccc(F)c21
InChIInChI=1S/C20H22ClFN2O2.C20H21F3N2O2.C20H22F2N2O2/c1-20(2)14-8-5-9-15(22)18(14)24(19(20)26)17(16(25)11-23-3)12-6-4-7-13(21)10-12;1-20(2)14-5-4-6-15(23)18(14)25(19(20)27)17(16(26)10-24-3)11-7-12(21)9-13(22)8-11;1-20(2)14-8-5-9-15(22)18(14)24(19(20)26)17(16(25)11-23-3)12-6-4-7-13(21)10-12/h4-10,16-17,23,25H,11H2,1-3H3;4-9,16-17,24,26H,10H2,1-3H3;4-10,16-17,23,25H,11H2,1-3H3/t3*16-,17+/m111/s1
InChIKeyBNVJOPOVQAIZKN-MDELRMPVSA-N
MW1115.66 g/mol
LogP9.39
Rot. Bonds15

About 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

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 (PubChem CID 157407018) has the molecular formula C60H65ClF6N6O6 and a molecular weight of 1115.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID157407018
Molecular FormulaC60H65ClF6N6O6
Molecular Weight1115.66 g/mol
Exact Mass1114.46
IUPAC Name1-[(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
SMILESCNC[C@@H](O)[C@H](c1cc(F)cc(F)c1)N1C(=O)C(C)(C)c2cccc(F)c21.CNC[C@@H](O)[C@H](c1cccc(Cl)c1)N1C(=O)C(C)(C)c2cccc(F)c21.CNC[C@@H](O)[C@H](c1cccc(F)c1)N1C(=O)C(C)(C)c2cccc(F)c21
InChIInChI=1S/C20H22ClFN2O2.C20H21F3N2O2.C20H22F2N2O2/c1-20(2)14-8-5-9-15(22)18(14)24(19(20)26)17(16(25)11-23-3)12-6-4-7-13(21)10-12;1-20(2)14-5-4-6-15(23)18(14)25(19(20)27)17(16(26)10-24-3)11-7-12(21)9-13(22)8-11;1-20(2)14-8-5-9-15(22)18(14)24(19(20)26)17(16(25)11-23-3)12-6-4-7-13(21)10-12/h4-10,16-17,23,25H,11H2,1-3H3;4-9,16-17,24,26H,10H2,1-3H3;4-10,16-17,23,25H,11H2,1-3H3/t3*16-,17+/m111/s1
InChIKeyBNVJOPOVQAIZKN-MDELRMPVSA-N
XLogP9.39
TPSA157.71 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001115.66
LogP ≤ 59.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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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
7-fluoro-1-[(1S,2S)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-3,3-dimethylindol-2-one
CID 68904155
5,7-difluoro-1-[(1S,2S)-1-(3-fluorophenyl)-2,3-dihydroxypropyl]-3,3-dimethylindol-2-one
CID 69160056
1-(5-chloroindol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol
CID 68906067
(1S,2R)-1-(3-chloro-5-fluorophenyl)-1-(3,3-dimethyl-2H-indol-1-yl)-3-(methylamino)propan-2-ol
CID 58837432
(1S,2R)-1-(5-chloro-2,3-dihydroindol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol
CID 45139964
5-bromo-1-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-3,3-dimethylindol-2-one;hydrochloride
CID 68903999
1-ethyl-4-fluoro-3-[(1S,2S)-1-(3-fluorophenyl)-2-hydroxy-3-(methylamino)propyl]benzimidazol-2-one
CID 68904134
1-[(1S,2S)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-3,3-dimethyl-5-phenylmethoxyindol-2-one;hydrochloride
CID 69456962
4-fluoro-3-[(1S,2S)-1-(3-fluorophenyl)-2-hydroxy-3-(methylamino)propyl]-1-phenylbenzimidazol-2-one
CID 69158370
1-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-1-(3,5-difluorophenyl)-3-(methylamino)propan-2-ol
CID 69036522

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC[C@@H](O)[C@H](c1cc(F)cc(F)c1)N1C(=O)C(C)(C)c2cccc(F)c21.CNC[C@@H](O)[C@H](c1cccc(Cl)c1)N1C(=O)C(C)(C)c2cccc(F)c21.CNC[C@@H](O)[C@H](c1cccc(F)c1)N1C(=O)C(C)(C)c2cccc(F)c21.
What is the InChIKey of 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?
The InChIKey is BNVJOPOVQAIZKN-MDELRMPVSA-N. The full InChI is InChI=1S/C20H22ClFN2O2.C20H21F3N2O2.C20H22F2N2O2/c1-20(2)14-8-5-9-15(22)18(14)24(19(20)26)17(16(25)11-23-3)12-6-4-7-13(21)10-12;1-20(2)14-5-4-6-15(23)18(14)25(19(20)27)17(16(26)10-24-3)11-7-12(21)9-13(22)8-11;1-20(2)14-8-5-9-15(22)18(14)24(19(20)26)17(16(25)11-23-3)12-6-4-7-13(21)10-12/h4-10,16-17,23,25H,11H2,1-3H3;4-9,16-17,24,26H,10H2,1-3H3;4-10,16-17,23,25H,11H2,1-3H3/t3*16-,17+/m111/s1.
What are the key properties of 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?
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 has a molecular weight of 1115.66 g/mol, XLogP of 9.39, 15 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157407018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).