[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3-(3,4-difluorophenyl)sulfanylpropanoate

C20H17F2NO3S — CID 8822583

IUPAC[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3-(3,4-difluorophenyl)sulfanylpropanoate
SMILESC[C@H](OC(=O)CCSc1ccc(F)c(F)c1)C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C20H17F2NO3S/c1-12(20(25)15-11-23-18-5-3-2-4-14(15)18)26-19(24)8-9-27-13-6-7-16(21)17(22)10-13/h2-7,10-12,23H,8-9H2,1H3/t12-/m0/s1
InChIKeyVTCQSCDDPOVBHV-LBPRGKRZSA-N
MW389.42 g/mol
LogP4.74
Rot. Bonds7

About [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3-(3,4-difluorophenyl)sulfanylpropanoate

[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3-(3,4-difluorophenyl)sulfanylpropanoate (PubChem CID 8822583) has the molecular formula C20H17F2NO3S and a molecular weight of 389.42 g/mol. Its IUPAC name is [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3-(3,4-difluorophenyl)sulfanylpropanoate.

Molecular Properties

Compound Name[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3-(3,4-difluorophenyl)sulfanylpropanoate
PubChem CID8822583
Molecular FormulaC20H17F2NO3S
Molecular Weight389.42 g/mol
Exact Mass389.09
IUPAC Name[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3-(3,4-difluorophenyl)sulfanylpropanoate
SMILESC[C@H](OC(=O)CCSc1ccc(F)c(F)c1)C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C20H17F2NO3S/c1-12(20(25)15-11-23-18-5-3-2-4-14(15)18)26-19(24)8-9-27-13-6-7-16(21)17(22)10-13/h2-7,10-12,23H,8-9H2,1H3/t12-/m0/s1
InChIKeyVTCQSCDDPOVBHV-LBPRGKRZSA-N
XLogP4.74
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3-(3,4-difluorophenyl)sulfanylpropanoate
CID 8822588
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate
CID 7676157
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(2-fluorophenyl)acetate
CID 8661248
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(4-fluorophenyl)acetate
CID 8612958
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3-[(4-chlorobenzoyl)amino]propanoate
CID 7827101
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(2-methylphenyl)sulfanylacetate
CID 7555308
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3-(4-methylphenoxy)propanoate
CID 9139492
[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-(3,4-difluorophenyl)sulfanylpropanoate
CID 8822661
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 7797163
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 7212497
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(3-fluorophenoxy)acetate
CID 8914367
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-oxo-4-(propylamino)butanoate
CID 95316821

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3-(3,4-difluorophenyl)sulfanylpropanoate?
The IUPAC name of [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3-(3,4-difluorophenyl)sulfanylpropanoate (CID 8822583) is [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3-(3,4-difluorophenyl)sulfanylpropanoate.
What is the SMILES notation for [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3-(3,4-difluorophenyl)sulfanylpropanoate?
The canonical SMILES for [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3-(3,4-difluorophenyl)sulfanylpropanoate is C[C@H](OC(=O)CCSc1ccc(F)c(F)c1)C(=O)c1c[nH]c2ccccc12.
What is the InChIKey of [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3-(3,4-difluorophenyl)sulfanylpropanoate?
The InChIKey is VTCQSCDDPOVBHV-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H17F2NO3S/c1-12(20(25)15-11-23-18-5-3-2-4-14(15)18)26-19(24)8-9-27-13-6-7-16(21)17(22)10-13/h2-7,10-12,23H,8-9H2,1H3/t12-/m0/s1.
What are the key properties of [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3-(3,4-difluorophenyl)sulfanylpropanoate?
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3-(3,4-difluorophenyl)sulfanylpropanoate has a molecular weight of 389.42 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3-(3,4-difluorophenyl)sulfanylpropanoate is sourced from PubChem (CID 8822583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).