2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-1-(2-methyl-2-phenylmethoxypropanoyl)-2H-indol-3-one

C32H26F3NO3 — CID 178070251

IUPAC2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-1-(2-methyl-2-phenylmethoxypropanoyl)-2H-indol-3-one
SMILESCC(C)(OCc1ccccc1)C(=O)N1c2ccccc2C(=O)C1Cc1cccc(-c2cc(F)cc(F)c2)c1F
InChIInChI=1S/C32H26F3NO3/c1-32(2,39-19-20-9-4-3-5-10-20)31(38)36-27-14-7-6-12-26(27)30(37)28(36)17-21-11-8-13-25(29(21)35)22-15-23(33)18-24(34)16-22/h3-16,18,28H,17,19H2,1-2H3
InChIKeyKGBQHGUAGKRFGB-UHFFFAOYSA-N
MW529.56 g/mol
LogP6.91
Rot. Bonds7

About 2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-1-(2-methyl-2-phenylmethoxypropanoyl)-2H-indol-3-one

2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-1-(2-methyl-2-phenylmethoxypropanoyl)-2H-indol-3-one (PubChem CID 178070251) has the molecular formula C32H26F3NO3 and a molecular weight of 529.56 g/mol. Its IUPAC name is 2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-1-(2-methyl-2-phenylmethoxypropanoyl)-2H-indol-3-one.

Molecular Properties

Compound Name2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-1-(2-methyl-2-phenylmethoxypropanoyl)-2H-indol-3-one
PubChem CID178070251
Molecular FormulaC32H26F3NO3
Molecular Weight529.56 g/mol
Exact Mass529.19
IUPAC Name2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-1-(2-methyl-2-phenylmethoxypropanoyl)-2H-indol-3-one
SMILESCC(C)(OCc1ccccc1)C(=O)N1c2ccccc2C(=O)C1Cc1cccc(-c2cc(F)cc(F)c2)c1F
InChIInChI=1S/C32H26F3NO3/c1-32(2,39-19-20-9-4-3-5-10-20)31(38)36-27-14-7-6-12-26(27)30(37)28(36)17-21-11-8-13-25(29(21)35)22-15-23(33)18-24(34)16-22/h3-16,18,28H,17,19H2,1-2H3
InChIKeyKGBQHGUAGKRFGB-UHFFFAOYSA-N
XLogP6.91
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.56
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4-hydroxyimino-2-azabicyclo[3.1.1]heptane-2-carboxylate
CID 171802931
[1-[4-amino-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-2-methyl-1-oxopropan-2-yl] acetate
CID 174301843
1-[2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one
CID 177365847
tert-butyl (2S,3S)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-[[(1-fluorocyclopropyl)sulfonimidoyl]amino]pyrrolidine-1-carboxylate
CID 177365862
1-acetyl-2-benzyl-2H-indol-3-one;1-acetyl-2-chloro-2H-indol-3-one;1-acetyl-2-methyl-2H-indol-3-one
CID 162011161
[1-[(2S,3R,4S)-4-fluoro-2-[[2-fluoro-3-(3-fluoro-5-methylphenyl)phenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate
CID 177365968
CID 177365797
CID 177365797
N-[(2S,3S)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide;hydrate
CID 169492940
N-[(2S,3S)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]-1,1,1-trifluoromethanesulfonamide
CID 137461229
N-[(2S,3S)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide;methane
CID 172875778
1-[2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-[(N,S-dimethylsulfinimidoyl)amino]pyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one
CID 177365913
ethane;[1-[2-[[2-fluoro-3-[3-fluoro-5-(trihydroxymethyl)phenyl]phenyl]methyl]-3-(trifluoromethylsulfinylamino)pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate
CID 177365941

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-1-(2-methyl-2-phenylmethoxypropanoyl)-2H-indol-3-one?
The IUPAC name of 2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-1-(2-methyl-2-phenylmethoxypropanoyl)-2H-indol-3-one (CID 178070251) is 2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-1-(2-methyl-2-phenylmethoxypropanoyl)-2H-indol-3-one.
What is the SMILES notation for 2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-1-(2-methyl-2-phenylmethoxypropanoyl)-2H-indol-3-one?
The canonical SMILES for 2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-1-(2-methyl-2-phenylmethoxypropanoyl)-2H-indol-3-one is CC(C)(OCc1ccccc1)C(=O)N1c2ccccc2C(=O)C1Cc1cccc(-c2cc(F)cc(F)c2)c1F.
What is the InChIKey of 2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-1-(2-methyl-2-phenylmethoxypropanoyl)-2H-indol-3-one?
The InChIKey is KGBQHGUAGKRFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26F3NO3/c1-32(2,39-19-20-9-4-3-5-10-20)31(38)36-27-14-7-6-12-26(27)30(37)28(36)17-21-11-8-13-25(29(21)35)22-15-23(33)18-24(34)16-22/h3-16,18,28H,17,19H2,1-2H3.
What are the key properties of 2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-1-(2-methyl-2-phenylmethoxypropanoyl)-2H-indol-3-one?
2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-1-(2-methyl-2-phenylmethoxypropanoyl)-2H-indol-3-one has a molecular weight of 529.56 g/mol, XLogP of 6.91, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-1-(2-methyl-2-phenylmethoxypropanoyl)-2H-indol-3-one is sourced from PubChem (CID 178070251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).