2-[[2-[3-(difluoromethyl)phenyl]-1H-indol-5-yl]sulfanyl]acetic acid

C17H13F2NO2S — CID 172609078

IUPAC2-[[2-[3-(difluoromethyl)phenyl]-1H-indol-5-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1ccc2[nH]c(-c3cccc(C(F)F)c3)cc2c1
InChIInChI=1S/C17H13F2NO2S/c18-17(19)11-3-1-2-10(6-11)15-8-12-7-13(23-9-16(21)22)4-5-14(12)20-15/h1-8,17,20H,9H2,(H,21,22)
InChIKeyHTUWCIQMRXWMMN-UHFFFAOYSA-N
MW333.36 g/mol
LogP4.95
Rot. Bonds5

About 2-[[2-[3-(difluoromethyl)phenyl]-1H-indol-5-yl]sulfanyl]acetic acid

2-[[2-[3-(difluoromethyl)phenyl]-1H-indol-5-yl]sulfanyl]acetic acid (PubChem CID 172609078) has the molecular formula C17H13F2NO2S and a molecular weight of 333.36 g/mol. Its IUPAC name is 2-[[2-[3-(difluoromethyl)phenyl]-1H-indol-5-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[2-[3-(difluoromethyl)phenyl]-1H-indol-5-yl]sulfanyl]acetic acid
PubChem CID172609078
Molecular FormulaC17H13F2NO2S
Molecular Weight333.36 g/mol
Exact Mass333.06
IUPAC Name2-[[2-[3-(difluoromethyl)phenyl]-1H-indol-5-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1ccc2[nH]c(-c3cccc(C(F)F)c3)cc2c1
InChIInChI=1S/C17H13F2NO2S/c18-17(19)11-3-1-2-10(6-11)15-8-12-7-13(23-9-16(21)22)4-5-14(12)20-15/h1-8,17,20H,9H2,(H,21,22)
InChIKeyHTUWCIQMRXWMMN-UHFFFAOYSA-N
XLogP4.95
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3-(difluoromethyl)phenyl]-1H-indol-5-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[2-[3-(difluoromethyl)phenyl]-1H-indol-5-yl]sulfanyl]acetic acid (CID 172609078) is 2-[[2-[3-(difluoromethyl)phenyl]-1H-indol-5-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[2-[3-(difluoromethyl)phenyl]-1H-indol-5-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[2-[3-(difluoromethyl)phenyl]-1H-indol-5-yl]sulfanyl]acetic acid is O=C(O)CSc1ccc2[nH]c(-c3cccc(C(F)F)c3)cc2c1.
What is the InChIKey of 2-[[2-[3-(difluoromethyl)phenyl]-1H-indol-5-yl]sulfanyl]acetic acid?
The InChIKey is HTUWCIQMRXWMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2NO2S/c18-17(19)11-3-1-2-10(6-11)15-8-12-7-13(23-9-16(21)22)4-5-14(12)20-15/h1-8,17,20H,9H2,(H,21,22).
What are the key properties of 2-[[2-[3-(difluoromethyl)phenyl]-1H-indol-5-yl]sulfanyl]acetic acid?
2-[[2-[3-(difluoromethyl)phenyl]-1H-indol-5-yl]sulfanyl]acetic acid has a molecular weight of 333.36 g/mol, XLogP of 4.95, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[3-(difluoromethyl)phenyl]-1H-indol-5-yl]sulfanyl]acetic acid is sourced from PubChem (CID 172609078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).