2-[[2-(4-tert-butyl-2-pyridinyl)-4-cyano-1H-indol-5-yl]sulfanyl]-2-methylpropanoic acid

C22H23N3O2S — CID 172609195

IUPAC2-[[2-(4-tert-butyl-2-pyridinyl)-4-cyano-1H-indol-5-yl]sulfanyl]-2-methylpropanoic acid
SMILESCC(C)(Sc1ccc2[nH]c(-c3cc(C(C)(C)C)ccn3)cc2c1C#N)C(=O)O
InChIInChI=1S/C22H23N3O2S/c1-21(2,3)13-8-9-24-17(10-13)18-11-14-15(12-23)19(7-6-16(14)25-18)28-22(4,5)20(26)27/h6-11,25H,1-5H3,(H,26,27)
InChIKeyBMWITKNUSPDBMH-UHFFFAOYSA-N
MW393.51 g/mol
LogP5.35
Rot. Bonds4

About 2-[[2-(4-tert-butyl-2-pyridinyl)-4-cyano-1H-indol-5-yl]sulfanyl]-2-methylpropanoic acid

2-[[2-(4-tert-butyl-2-pyridinyl)-4-cyano-1H-indol-5-yl]sulfanyl]-2-methylpropanoic acid (PubChem CID 172609195) has the molecular formula C22H23N3O2S and a molecular weight of 393.51 g/mol. Its IUPAC name is 2-[[2-(4-tert-butyl-2-pyridinyl)-4-cyano-1H-indol-5-yl]sulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[2-(4-tert-butyl-2-pyridinyl)-4-cyano-1H-indol-5-yl]sulfanyl]-2-methylpropanoic acid
PubChem CID172609195
Molecular FormulaC22H23N3O2S
Molecular Weight393.51 g/mol
Exact Mass393.15
IUPAC Name2-[[2-(4-tert-butyl-2-pyridinyl)-4-cyano-1H-indol-5-yl]sulfanyl]-2-methylpropanoic acid
SMILESCC(C)(Sc1ccc2[nH]c(-c3cc(C(C)(C)C)ccn3)cc2c1C#N)C(=O)O
InChIInChI=1S/C22H23N3O2S/c1-21(2,3)13-8-9-24-17(10-13)18-11-14-15(12-23)19(7-6-16(14)25-18)28-22(4,5)20(26)27/h6-11,25H,1-5H3,(H,26,27)
InChIKeyBMWITKNUSPDBMH-UHFFFAOYSA-N
XLogP5.35
TPSA89.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.51
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-tert-butyl-2-pyridinyl)-4-cyano-1H-indol-5-yl]sulfanyl]-2-methylpropanoic acid?
The IUPAC name of 2-[[2-(4-tert-butyl-2-pyridinyl)-4-cyano-1H-indol-5-yl]sulfanyl]-2-methylpropanoic acid (CID 172609195) is 2-[[2-(4-tert-butyl-2-pyridinyl)-4-cyano-1H-indol-5-yl]sulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[2-(4-tert-butyl-2-pyridinyl)-4-cyano-1H-indol-5-yl]sulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[[2-(4-tert-butyl-2-pyridinyl)-4-cyano-1H-indol-5-yl]sulfanyl]-2-methylpropanoic acid is CC(C)(Sc1ccc2[nH]c(-c3cc(C(C)(C)C)ccn3)cc2c1C#N)C(=O)O.
What is the InChIKey of 2-[[2-(4-tert-butyl-2-pyridinyl)-4-cyano-1H-indol-5-yl]sulfanyl]-2-methylpropanoic acid?
The InChIKey is BMWITKNUSPDBMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2S/c1-21(2,3)13-8-9-24-17(10-13)18-11-14-15(12-23)19(7-6-16(14)25-18)28-22(4,5)20(26)27/h6-11,25H,1-5H3,(H,26,27).
What are the key properties of 2-[[2-(4-tert-butyl-2-pyridinyl)-4-cyano-1H-indol-5-yl]sulfanyl]-2-methylpropanoic acid?
2-[[2-(4-tert-butyl-2-pyridinyl)-4-cyano-1H-indol-5-yl]sulfanyl]-2-methylpropanoic acid has a molecular weight of 393.51 g/mol, XLogP of 5.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-tert-butyl-2-pyridinyl)-4-cyano-1H-indol-5-yl]sulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 172609195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).