2-[[2-(3-tert-butylphenyl)-6-fluoro-1H-indol-5-yl]sulfanyl]acetic acid

C20H20FNO2S — CID 172609321

IUPAC2-[[2-(3-tert-butylphenyl)-6-fluoro-1H-indol-5-yl]sulfanyl]acetic acid
SMILESCC(C)(C)c1cccc(-c2cc3cc(SCC(=O)O)c(F)cc3[nH]2)c1
InChIInChI=1S/C20H20FNO2S/c1-20(2,3)14-6-4-5-12(7-14)16-8-13-9-18(25-11-19(23)24)15(21)10-17(13)22-16/h4-10,22H,11H2,1-3H3,(H,23,24)
InChIKeyICXYEDOCWXEADD-UHFFFAOYSA-N
MW357.45 g/mol
LogP5.45
Rot. Bonds4

About 2-[[2-(3-tert-butylphenyl)-6-fluoro-1H-indol-5-yl]sulfanyl]acetic acid

2-[[2-(3-tert-butylphenyl)-6-fluoro-1H-indol-5-yl]sulfanyl]acetic acid (PubChem CID 172609321) has the molecular formula C20H20FNO2S and a molecular weight of 357.45 g/mol. Its IUPAC name is 2-[[2-(3-tert-butylphenyl)-6-fluoro-1H-indol-5-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[2-(3-tert-butylphenyl)-6-fluoro-1H-indol-5-yl]sulfanyl]acetic acid
PubChem CID172609321
Molecular FormulaC20H20FNO2S
Molecular Weight357.45 g/mol
Exact Mass357.12
IUPAC Name2-[[2-(3-tert-butylphenyl)-6-fluoro-1H-indol-5-yl]sulfanyl]acetic acid
SMILESCC(C)(C)c1cccc(-c2cc3cc(SCC(=O)O)c(F)cc3[nH]2)c1
InChIInChI=1S/C20H20FNO2S/c1-20(2,3)14-6-4-5-12(7-14)16-8-13-9-18(25-11-19(23)24)15(21)10-17(13)22-16/h4-10,22H,11H2,1-3H3,(H,23,24)
InChIKeyICXYEDOCWXEADD-UHFFFAOYSA-N
XLogP5.45
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.45
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-tert-butylphenyl)-6-fluoro-1H-indol-5-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[2-(3-tert-butylphenyl)-6-fluoro-1H-indol-5-yl]sulfanyl]acetic acid (CID 172609321) is 2-[[2-(3-tert-butylphenyl)-6-fluoro-1H-indol-5-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[2-(3-tert-butylphenyl)-6-fluoro-1H-indol-5-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[2-(3-tert-butylphenyl)-6-fluoro-1H-indol-5-yl]sulfanyl]acetic acid is CC(C)(C)c1cccc(-c2cc3cc(SCC(=O)O)c(F)cc3[nH]2)c1.
What is the InChIKey of 2-[[2-(3-tert-butylphenyl)-6-fluoro-1H-indol-5-yl]sulfanyl]acetic acid?
The InChIKey is ICXYEDOCWXEADD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNO2S/c1-20(2,3)14-6-4-5-12(7-14)16-8-13-9-18(25-11-19(23)24)15(21)10-17(13)22-16/h4-10,22H,11H2,1-3H3,(H,23,24).
What are the key properties of 2-[[2-(3-tert-butylphenyl)-6-fluoro-1H-indol-5-yl]sulfanyl]acetic acid?
2-[[2-(3-tert-butylphenyl)-6-fluoro-1H-indol-5-yl]sulfanyl]acetic acid has a molecular weight of 357.45 g/mol, XLogP of 5.45, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-tert-butylphenyl)-6-fluoro-1H-indol-5-yl]sulfanyl]acetic acid is sourced from PubChem (CID 172609321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).