5-[(1S)-1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propoxy]-5-oxopentanoic acid

C20H19FN2O5S — CID 155213844

IUPAC5-[(1S)-1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propoxy]-5-oxopentanoic acid
SMILESCC[C@H](OC(=O)CCCC(=O)O)c1csc(C(=O)c2c[nH]c3cc(F)ccc23)n1
InChIInChI=1S/C20H19FN2O5S/c1-2-16(28-18(26)5-3-4-17(24)25)15-10-29-20(23-15)19(27)13-9-22-14-8-11(21)6-7-12(13)14/h6-10,16,22H,2-5H2,1H3,(H,24,25)/t16-/m0/s1
InChIKeyXGGZREUSUYMYOV-INIZCTEOSA-N
MW418.45 g/mol
LogP4.24
Rot. Bonds9

About 5-[(1S)-1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propoxy]-5-oxopentanoic acid

5-[(1S)-1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propoxy]-5-oxopentanoic acid (PubChem CID 155213844) has the molecular formula C20H19FN2O5S and a molecular weight of 418.45 g/mol. Its IUPAC name is 5-[(1S)-1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propoxy]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[(1S)-1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propoxy]-5-oxopentanoic acid
PubChem CID155213844
Molecular FormulaC20H19FN2O5S
Molecular Weight418.45 g/mol
Exact Mass418.10
IUPAC Name5-[(1S)-1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propoxy]-5-oxopentanoic acid
SMILESCC[C@H](OC(=O)CCCC(=O)O)c1csc(C(=O)c2c[nH]c3cc(F)ccc23)n1
InChIInChI=1S/C20H19FN2O5S/c1-2-16(28-18(26)5-3-4-17(24)25)15-10-29-20(23-15)19(27)13-9-22-14-8-11(21)6-7-12(13)14/h6-10,16,22H,2-5H2,1H3,(H,24,25)/t16-/m0/s1
InChIKeyXGGZREUSUYMYOV-INIZCTEOSA-N
XLogP4.24
TPSA109.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propoxy]-5-oxopentanoic acid?
The IUPAC name of 5-[(1S)-1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propoxy]-5-oxopentanoic acid (CID 155213844) is 5-[(1S)-1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propoxy]-5-oxopentanoic acid.
What is the SMILES notation for 5-[(1S)-1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propoxy]-5-oxopentanoic acid?
The canonical SMILES for 5-[(1S)-1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propoxy]-5-oxopentanoic acid is CC[C@H](OC(=O)CCCC(=O)O)c1csc(C(=O)c2c[nH]c3cc(F)ccc23)n1.
What is the InChIKey of 5-[(1S)-1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propoxy]-5-oxopentanoic acid?
The InChIKey is XGGZREUSUYMYOV-INIZCTEOSA-N. The full InChI is InChI=1S/C20H19FN2O5S/c1-2-16(28-18(26)5-3-4-17(24)25)15-10-29-20(23-15)19(27)13-9-22-14-8-11(21)6-7-12(13)14/h6-10,16,22H,2-5H2,1H3,(H,24,25)/t16-/m0/s1.
What are the key properties of 5-[(1S)-1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propoxy]-5-oxopentanoic acid?
5-[(1S)-1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propoxy]-5-oxopentanoic acid has a molecular weight of 418.45 g/mol, XLogP of 4.24, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propoxy]-5-oxopentanoic acid is sourced from PubChem (CID 155213844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).