1-[(2S)-2,3-dihydroxy-1-phenylpropyl]-6-fluoro-3,3-dimethylindol-2-one

C19H20FNO3 — CID 68903578

IUPAC1-[(2S)-2,3-dihydroxy-1-phenylpropyl]-6-fluoro-3,3-dimethylindol-2-one
SMILESCC1(C)C(=O)N(C(c2ccccc2)[C@H](O)CO)c2cc(F)ccc21
InChIInChI=1S/C19H20FNO3/c1-19(2)14-9-8-13(20)10-15(14)21(18(19)24)17(16(23)11-22)12-6-4-3-5-7-12/h3-10,16-17,22-23H,11H2,1-2H3/t16-,17?/m1/s1
InChIKeyQCJSVNBCLHNLRH-TZHYSIJRSA-N
MW329.37 g/mol
LogP2.54
Rot. Bonds4

About 1-[(2S)-2,3-dihydroxy-1-phenylpropyl]-6-fluoro-3,3-dimethylindol-2-one

1-[(2S)-2,3-dihydroxy-1-phenylpropyl]-6-fluoro-3,3-dimethylindol-2-one (PubChem CID 68903578) has the molecular formula C19H20FNO3 and a molecular weight of 329.37 g/mol. Its IUPAC name is 1-[(2S)-2,3-dihydroxy-1-phenylpropyl]-6-fluoro-3,3-dimethylindol-2-one.

Molecular Properties

Compound Name1-[(2S)-2,3-dihydroxy-1-phenylpropyl]-6-fluoro-3,3-dimethylindol-2-one
PubChem CID68903578
Molecular FormulaC19H20FNO3
Molecular Weight329.37 g/mol
Exact Mass329.14
IUPAC Name1-[(2S)-2,3-dihydroxy-1-phenylpropyl]-6-fluoro-3,3-dimethylindol-2-one
SMILESCC1(C)C(=O)N(C(c2ccccc2)[C@H](O)CO)c2cc(F)ccc21
InChIInChI=1S/C19H20FNO3/c1-19(2)14-9-8-13(20)10-15(14)21(18(19)24)17(16(23)11-22)12-6-4-3-5-7-12/h3-10,16-17,22-23H,11H2,1-2H3/t16-,17?/m1/s1
InChIKeyQCJSVNBCLHNLRH-TZHYSIJRSA-N
XLogP2.54
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2,3-dihydroxy-1-phenylpropyl]-6-fluoro-3,3-dimethylindol-2-one?
The IUPAC name of 1-[(2S)-2,3-dihydroxy-1-phenylpropyl]-6-fluoro-3,3-dimethylindol-2-one (CID 68903578) is 1-[(2S)-2,3-dihydroxy-1-phenylpropyl]-6-fluoro-3,3-dimethylindol-2-one.
What is the SMILES notation for 1-[(2S)-2,3-dihydroxy-1-phenylpropyl]-6-fluoro-3,3-dimethylindol-2-one?
The canonical SMILES for 1-[(2S)-2,3-dihydroxy-1-phenylpropyl]-6-fluoro-3,3-dimethylindol-2-one is CC1(C)C(=O)N(C(c2ccccc2)[C@H](O)CO)c2cc(F)ccc21.
What is the InChIKey of 1-[(2S)-2,3-dihydroxy-1-phenylpropyl]-6-fluoro-3,3-dimethylindol-2-one?
The InChIKey is QCJSVNBCLHNLRH-TZHYSIJRSA-N. The full InChI is InChI=1S/C19H20FNO3/c1-19(2)14-9-8-13(20)10-15(14)21(18(19)24)17(16(23)11-22)12-6-4-3-5-7-12/h3-10,16-17,22-23H,11H2,1-2H3/t16-,17?/m1/s1.
What are the key properties of 1-[(2S)-2,3-dihydroxy-1-phenylpropyl]-6-fluoro-3,3-dimethylindol-2-one?
1-[(2S)-2,3-dihydroxy-1-phenylpropyl]-6-fluoro-3,3-dimethylindol-2-one has a molecular weight of 329.37 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2,3-dihydroxy-1-phenylpropyl]-6-fluoro-3,3-dimethylindol-2-one is sourced from PubChem (CID 68903578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).