5,7-difluoro-1-[(1S,2S)-1-(3-fluorophenyl)-2,3-dihydroxypropyl]-3,3-dimethylindol-2-one

C19H18F3NO3 — CID 69160056

IUPAC5,7-difluoro-1-[(1S,2S)-1-(3-fluorophenyl)-2,3-dihydroxypropyl]-3,3-dimethylindol-2-one
SMILESCC1(C)C(=O)N([C@@H](c2cccc(F)c2)[C@H](O)CO)c2c(F)cc(F)cc21
InChIInChI=1S/C19H18F3NO3/c1-19(2)13-7-12(21)8-14(22)17(13)23(18(19)26)16(15(25)9-24)10-4-3-5-11(20)6-10/h3-8,15-16,24-25H,9H2,1-2H3/t15-,16+/m1/s1
InChIKeyPAJGMXLUXNCSEQ-CVEARBPZSA-N
MW365.35 g/mol
LogP2.82
Rot. Bonds4

About 5,7-difluoro-1-[(1S,2S)-1-(3-fluorophenyl)-2,3-dihydroxypropyl]-3,3-dimethylindol-2-one

5,7-difluoro-1-[(1S,2S)-1-(3-fluorophenyl)-2,3-dihydroxypropyl]-3,3-dimethylindol-2-one (PubChem CID 69160056) has the molecular formula C19H18F3NO3 and a molecular weight of 365.35 g/mol. Its IUPAC name is 5,7-difluoro-1-[(1S,2S)-1-(3-fluorophenyl)-2,3-dihydroxypropyl]-3,3-dimethylindol-2-one.

Molecular Properties

Compound Name5,7-difluoro-1-[(1S,2S)-1-(3-fluorophenyl)-2,3-dihydroxypropyl]-3,3-dimethylindol-2-one
PubChem CID69160056
Molecular FormulaC19H18F3NO3
Molecular Weight365.35 g/mol
Exact Mass365.12
IUPAC Name5,7-difluoro-1-[(1S,2S)-1-(3-fluorophenyl)-2,3-dihydroxypropyl]-3,3-dimethylindol-2-one
SMILESCC1(C)C(=O)N([C@@H](c2cccc(F)c2)[C@H](O)CO)c2c(F)cc(F)cc21
InChIInChI=1S/C19H18F3NO3/c1-19(2)13-7-12(21)8-14(22)17(13)23(18(19)26)16(15(25)9-24)10-4-3-5-11(20)6-10/h3-8,15-16,24-25H,9H2,1-2H3/t15-,16+/m1/s1
InChIKeyPAJGMXLUXNCSEQ-CVEARBPZSA-N
XLogP2.82
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.35
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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
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
(2S,3S)-3-(3-fluorophenyl)-3-spiro[2H-indole-3,1'-cyclopentane]-1-ylpropane-1,2-diol
CID 45139595
(2S,3S)-3-(3-tert-butylindol-1-yl)-3-(3-fluorophenyl)propane-1,2-diol
CID 68908036
1-[1-(3-fluorophenyl)-2,3-dihydroxypropyl]indole-4-carbonitrile
CID 68907607
[(2S,3S)-3-(6-fluoro-3,3-dimethyl-2-oxoindol-1-yl)-2-hydroxy-3-phenylpropyl] 4-methylbenzenesulfonate
CID 87630251
(5R)-7-[(2S)-2-(3-fluorophenyl)-2-hydroxyethyl]-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonane-2,4-dione
CID 100870577
1'-[(1S,2R)-3-(dimethylamino)-2-hydroxy-1-phenylpropyl]-5'-fluorospiro[cyclohexane-1,3'-indole]-2'-one
CID 58837418
1'-[(1S,2R)-3-(dimethylamino)-2-hydroxy-1-phenylpropyl]-5'-fluorospiro[cyclohexane-1,3'-indole]-2'-one;hydrochloride
CID 69456271
5-bromo-1-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-3,3-dimethylindol-2-one;hydrochloride
CID 68903999

Frequently Asked Questions

What is the IUPAC name of 5,7-difluoro-1-[(1S,2S)-1-(3-fluorophenyl)-2,3-dihydroxypropyl]-3,3-dimethylindol-2-one?
The IUPAC name of 5,7-difluoro-1-[(1S,2S)-1-(3-fluorophenyl)-2,3-dihydroxypropyl]-3,3-dimethylindol-2-one (CID 69160056) is 5,7-difluoro-1-[(1S,2S)-1-(3-fluorophenyl)-2,3-dihydroxypropyl]-3,3-dimethylindol-2-one.
What is the SMILES notation for 5,7-difluoro-1-[(1S,2S)-1-(3-fluorophenyl)-2,3-dihydroxypropyl]-3,3-dimethylindol-2-one?
The canonical SMILES for 5,7-difluoro-1-[(1S,2S)-1-(3-fluorophenyl)-2,3-dihydroxypropyl]-3,3-dimethylindol-2-one is CC1(C)C(=O)N([C@@H](c2cccc(F)c2)[C@H](O)CO)c2c(F)cc(F)cc21.
What is the InChIKey of 5,7-difluoro-1-[(1S,2S)-1-(3-fluorophenyl)-2,3-dihydroxypropyl]-3,3-dimethylindol-2-one?
The InChIKey is PAJGMXLUXNCSEQ-CVEARBPZSA-N. The full InChI is InChI=1S/C19H18F3NO3/c1-19(2)13-7-12(21)8-14(22)17(13)23(18(19)26)16(15(25)9-24)10-4-3-5-11(20)6-10/h3-8,15-16,24-25H,9H2,1-2H3/t15-,16+/m1/s1.
What are the key properties of 5,7-difluoro-1-[(1S,2S)-1-(3-fluorophenyl)-2,3-dihydroxypropyl]-3,3-dimethylindol-2-one?
5,7-difluoro-1-[(1S,2S)-1-(3-fluorophenyl)-2,3-dihydroxypropyl]-3,3-dimethylindol-2-one has a molecular weight of 365.35 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-difluoro-1-[(1S,2S)-1-(3-fluorophenyl)-2,3-dihydroxypropyl]-3,3-dimethylindol-2-one is sourced from PubChem (CID 69160056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).