2-[[2-[3-(1-cyanocyclopropyl)phenyl]-1H-indol-5-yl]sulfanyl]-2-methylpropanoic acid

C22H20N2O2S — CID 172609386

IUPAC2-[[2-[3-(1-cyanocyclopropyl)phenyl]-1H-indol-5-yl]sulfanyl]-2-methylpropanoic acid
SMILESCC(C)(Sc1ccc2[nH]c(-c3cccc(C4(C#N)CC4)c3)cc2c1)C(=O)O
InChIInChI=1S/C22H20N2O2S/c1-21(2,20(25)26)27-17-6-7-18-15(11-17)12-19(24-18)14-4-3-5-16(10-14)22(13-23)8-9-22/h3-7,10-12,24H,8-9H2,1-2H3,(H,25,26)
InChIKeyWYNGNNKEVDMQTE-UHFFFAOYSA-N
MW376.48 g/mol
LogP5.35
Rot. Bonds5

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

2-[[2-[3-(1-cyanocyclopropyl)phenyl]-1H-indol-5-yl]sulfanyl]-2-methylpropanoic acid (PubChem CID 172609386) has the molecular formula C22H20N2O2S and a molecular weight of 376.48 g/mol. Its IUPAC name is 2-[[2-[3-(1-cyanocyclopropyl)phenyl]-1H-indol-5-yl]sulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[2-[3-(1-cyanocyclopropyl)phenyl]-1H-indol-5-yl]sulfanyl]-2-methylpropanoic acid
PubChem CID172609386
Molecular FormulaC22H20N2O2S
Molecular Weight376.48 g/mol
Exact Mass376.12
IUPAC Name2-[[2-[3-(1-cyanocyclopropyl)phenyl]-1H-indol-5-yl]sulfanyl]-2-methylpropanoic acid
SMILESCC(C)(Sc1ccc2[nH]c(-c3cccc(C4(C#N)CC4)c3)cc2c1)C(=O)O
InChIInChI=1S/C22H20N2O2S/c1-21(2,20(25)26)27-17-6-7-18-15(11-17)12-19(24-18)14-4-3-5-16(10-14)22(13-23)8-9-22/h3-7,10-12,24H,8-9H2,1-2H3,(H,25,26)
InChIKeyWYNGNNKEVDMQTE-UHFFFAOYSA-N
XLogP5.35
TPSA76.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.48
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3-(1-cyanocyclopropyl)phenyl]-1H-indol-5-yl]sulfanyl]-2-methylpropanoic acid?
The IUPAC name of 2-[[2-[3-(1-cyanocyclopropyl)phenyl]-1H-indol-5-yl]sulfanyl]-2-methylpropanoic acid (CID 172609386) is 2-[[2-[3-(1-cyanocyclopropyl)phenyl]-1H-indol-5-yl]sulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[2-[3-(1-cyanocyclopropyl)phenyl]-1H-indol-5-yl]sulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[[2-[3-(1-cyanocyclopropyl)phenyl]-1H-indol-5-yl]sulfanyl]-2-methylpropanoic acid is CC(C)(Sc1ccc2[nH]c(-c3cccc(C4(C#N)CC4)c3)cc2c1)C(=O)O.
What is the InChIKey of 2-[[2-[3-(1-cyanocyclopropyl)phenyl]-1H-indol-5-yl]sulfanyl]-2-methylpropanoic acid?
The InChIKey is WYNGNNKEVDMQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O2S/c1-21(2,20(25)26)27-17-6-7-18-15(11-17)12-19(24-18)14-4-3-5-16(10-14)22(13-23)8-9-22/h3-7,10-12,24H,8-9H2,1-2H3,(H,25,26).
What are the key properties of 2-[[2-[3-(1-cyanocyclopropyl)phenyl]-1H-indol-5-yl]sulfanyl]-2-methylpropanoic acid?
2-[[2-[3-(1-cyanocyclopropyl)phenyl]-1H-indol-5-yl]sulfanyl]-2-methylpropanoic acid has a molecular weight of 376.48 g/mol, XLogP of 5.35, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[3-(1-cyanocyclopropyl)phenyl]-1H-indol-5-yl]sulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 172609386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).