methyl 2,2-difluoro-2-[(2-phenyl-1H-indol-3-yl)sulfanyl]acetate

C17H13F2NO2S — CID 614299

IUPACmethyl 2,2-difluoro-2-[(2-phenyl-1H-indol-3-yl)sulfanyl]acetate
SMILESCOC(=O)C(F)(F)Sc1c(-c2ccccc2)[nH]c2ccccc12
InChIInChI=1S/C17H13F2NO2S/c1-22-16(21)17(18,19)23-15-12-9-5-6-10-13(12)20-14(15)11-7-3-2-4-8-11/h2-10,20H,1H3
InChIKeySPYNGSHLGHZNRS-UHFFFAOYSA-N
MW333.36 g/mol
LogP4.69
Rot. Bonds4

About methyl 2,2-difluoro-2-[(2-phenyl-1H-indol-3-yl)sulfanyl]acetate

methyl 2,2-difluoro-2-[(2-phenyl-1H-indol-3-yl)sulfanyl]acetate (PubChem CID 614299) has the molecular formula C17H13F2NO2S and a molecular weight of 333.36 g/mol. Its IUPAC name is methyl 2,2-difluoro-2-[(2-phenyl-1H-indol-3-yl)sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2,2-difluoro-2-[(2-phenyl-1H-indol-3-yl)sulfanyl]acetate
PubChem CID614299
Molecular FormulaC17H13F2NO2S
Molecular Weight333.36 g/mol
Exact Mass333.06
IUPAC Namemethyl 2,2-difluoro-2-[(2-phenyl-1H-indol-3-yl)sulfanyl]acetate
SMILESCOC(=O)C(F)(F)Sc1c(-c2ccccc2)[nH]c2ccccc12
InChIInChI=1S/C17H13F2NO2S/c1-22-16(21)17(18,19)23-15-12-9-5-6-10-13(12)20-14(15)11-7-3-2-4-8-11/h2-10,20H,1H3
InChIKeySPYNGSHLGHZNRS-UHFFFAOYSA-N
XLogP4.69
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2,2-difluoro-2-[(2-phenyl-1H-indol-3-yl)sulfanyl]acetate?
The IUPAC name of methyl 2,2-difluoro-2-[(2-phenyl-1H-indol-3-yl)sulfanyl]acetate (CID 614299) is methyl 2,2-difluoro-2-[(2-phenyl-1H-indol-3-yl)sulfanyl]acetate.
What is the SMILES notation for methyl 2,2-difluoro-2-[(2-phenyl-1H-indol-3-yl)sulfanyl]acetate?
The canonical SMILES for methyl 2,2-difluoro-2-[(2-phenyl-1H-indol-3-yl)sulfanyl]acetate is COC(=O)C(F)(F)Sc1c(-c2ccccc2)[nH]c2ccccc12.
What is the InChIKey of methyl 2,2-difluoro-2-[(2-phenyl-1H-indol-3-yl)sulfanyl]acetate?
The InChIKey is SPYNGSHLGHZNRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2NO2S/c1-22-16(21)17(18,19)23-15-12-9-5-6-10-13(12)20-14(15)11-7-3-2-4-8-11/h2-10,20H,1H3.
What are the key properties of methyl 2,2-difluoro-2-[(2-phenyl-1H-indol-3-yl)sulfanyl]acetate?
methyl 2,2-difluoro-2-[(2-phenyl-1H-indol-3-yl)sulfanyl]acetate has a molecular weight of 333.36 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-difluoro-2-[(2-phenyl-1H-indol-3-yl)sulfanyl]acetate is sourced from PubChem (CID 614299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).