3-[[2-[2-[1-(cyclopropylmethyl)-6-fluoroindol-3-yl]-2-oxoethyl]-1,3-thiazol-5-yl]sulfanyl]propanoic acid

C20H19FN2O3S2 — CID 58217459

IUPAC3-[[2-[2-[1-(cyclopropylmethyl)-6-fluoroindol-3-yl]-2-oxoethyl]-1,3-thiazol-5-yl]sulfanyl]propanoic acid
SMILESO=C(O)CCSc1cnc(CC(=O)c2cn(CC3CC3)c3cc(F)ccc23)s1
InChIInChI=1S/C20H19FN2O3S2/c21-13-3-4-14-15(11-23(16(14)7-13)10-12-1-2-12)17(24)8-18-22-9-20(28-18)27-6-5-19(25)26/h3-4,7,9,11-12H,1-2,5-6,8,10H2,(H,25,26)
InChIKeyAHJPMQJDWPDCNZ-UHFFFAOYSA-N
MW418.52 g/mol
LogP4.64
Rot. Bonds9

About 3-[[2-[2-[1-(cyclopropylmethyl)-6-fluoroindol-3-yl]-2-oxoethyl]-1,3-thiazol-5-yl]sulfanyl]propanoic acid

3-[[2-[2-[1-(cyclopropylmethyl)-6-fluoroindol-3-yl]-2-oxoethyl]-1,3-thiazol-5-yl]sulfanyl]propanoic acid (PubChem CID 58217459) has the molecular formula C20H19FN2O3S2 and a molecular weight of 418.52 g/mol. Its IUPAC name is 3-[[2-[2-[1-(cyclopropylmethyl)-6-fluoroindol-3-yl]-2-oxoethyl]-1,3-thiazol-5-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[2-[2-[1-(cyclopropylmethyl)-6-fluoroindol-3-yl]-2-oxoethyl]-1,3-thiazol-5-yl]sulfanyl]propanoic acid
PubChem CID58217459
Molecular FormulaC20H19FN2O3S2
Molecular Weight418.52 g/mol
Exact Mass418.08
IUPAC Name3-[[2-[2-[1-(cyclopropylmethyl)-6-fluoroindol-3-yl]-2-oxoethyl]-1,3-thiazol-5-yl]sulfanyl]propanoic acid
SMILESO=C(O)CCSc1cnc(CC(=O)c2cn(CC3CC3)c3cc(F)ccc23)s1
InChIInChI=1S/C20H19FN2O3S2/c21-13-3-4-14-15(11-23(16(14)7-13)10-12-1-2-12)17(24)8-18-22-9-20(28-18)27-6-5-19(25)26/h3-4,7,9,11-12H,1-2,5-6,8,10H2,(H,25,26)
InChIKeyAHJPMQJDWPDCNZ-UHFFFAOYSA-N
XLogP4.64
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-[1-(cyclopropylmethyl)-6-fluoroindol-3-yl]-2-oxoethyl]-1,3-thiazol-5-yl]sulfanyl]propanoic acid?
The IUPAC name of 3-[[2-[2-[1-(cyclopropylmethyl)-6-fluoroindol-3-yl]-2-oxoethyl]-1,3-thiazol-5-yl]sulfanyl]propanoic acid (CID 58217459) is 3-[[2-[2-[1-(cyclopropylmethyl)-6-fluoroindol-3-yl]-2-oxoethyl]-1,3-thiazol-5-yl]sulfanyl]propanoic acid.
What is the SMILES notation for 3-[[2-[2-[1-(cyclopropylmethyl)-6-fluoroindol-3-yl]-2-oxoethyl]-1,3-thiazol-5-yl]sulfanyl]propanoic acid?
The canonical SMILES for 3-[[2-[2-[1-(cyclopropylmethyl)-6-fluoroindol-3-yl]-2-oxoethyl]-1,3-thiazol-5-yl]sulfanyl]propanoic acid is O=C(O)CCSc1cnc(CC(=O)c2cn(CC3CC3)c3cc(F)ccc23)s1.
What is the InChIKey of 3-[[2-[2-[1-(cyclopropylmethyl)-6-fluoroindol-3-yl]-2-oxoethyl]-1,3-thiazol-5-yl]sulfanyl]propanoic acid?
The InChIKey is AHJPMQJDWPDCNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O3S2/c21-13-3-4-14-15(11-23(16(14)7-13)10-12-1-2-12)17(24)8-18-22-9-20(28-18)27-6-5-19(25)26/h3-4,7,9,11-12H,1-2,5-6,8,10H2,(H,25,26).
What are the key properties of 3-[[2-[2-[1-(cyclopropylmethyl)-6-fluoroindol-3-yl]-2-oxoethyl]-1,3-thiazol-5-yl]sulfanyl]propanoic acid?
3-[[2-[2-[1-(cyclopropylmethyl)-6-fluoroindol-3-yl]-2-oxoethyl]-1,3-thiazol-5-yl]sulfanyl]propanoic acid has a molecular weight of 418.52 g/mol, XLogP of 4.64, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[2-[1-(cyclopropylmethyl)-6-fluoroindol-3-yl]-2-oxoethyl]-1,3-thiazol-5-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 58217459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).