3-[3-[[3-[3-[(6-fluoro-4-methylsulfonyl-1H-indol-5-yl)oxy]phenyl]-1,2,4-triazol-1-yl]methyl]phenyl]propanoic acid

C27H23FN4O5S — CID 167504910

IUPAC3-[3-[[3-[3-[(6-fluoro-4-methylsulfonyl-1H-indol-5-yl)oxy]phenyl]-1,2,4-triazol-1-yl]methyl]phenyl]propanoic acid
SMILESCS(=O)(=O)c1c(Oc2cccc(-c3ncn(Cc4cccc(CCC(=O)O)c4)n3)c2)c(F)cc2[nH]ccc12
InChIInChI=1S/C27H23FN4O5S/c1-38(35,36)26-21-10-11-29-23(21)14-22(28)25(26)37-20-7-3-6-19(13-20)27-30-16-32(31-27)15-18-5-2-4-17(12-18)8-9-24(33)34/h2-7,10-14,16,29H,8-9,15H2,1H3,(H,33,34)
InChIKeyFKNFBPPZNBZENB-UHFFFAOYSA-N
MW534.57 g/mol
LogP4.83
Rot. Bonds9

About 3-[3-[[3-[3-[(6-fluoro-4-methylsulfonyl-1H-indol-5-yl)oxy]phenyl]-1,2,4-triazol-1-yl]methyl]phenyl]propanoic acid

3-[3-[[3-[3-[(6-fluoro-4-methylsulfonyl-1H-indol-5-yl)oxy]phenyl]-1,2,4-triazol-1-yl]methyl]phenyl]propanoic acid (PubChem CID 167504910) has the molecular formula C27H23FN4O5S and a molecular weight of 534.57 g/mol. Its IUPAC name is 3-[3-[[3-[3-[(6-fluoro-4-methylsulfonyl-1H-indol-5-yl)oxy]phenyl]-1,2,4-triazol-1-yl]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[3-[3-[(6-fluoro-4-methylsulfonyl-1H-indol-5-yl)oxy]phenyl]-1,2,4-triazol-1-yl]methyl]phenyl]propanoic acid
PubChem CID167504910
Molecular FormulaC27H23FN4O5S
Molecular Weight534.57 g/mol
Exact Mass534.14
IUPAC Name3-[3-[[3-[3-[(6-fluoro-4-methylsulfonyl-1H-indol-5-yl)oxy]phenyl]-1,2,4-triazol-1-yl]methyl]phenyl]propanoic acid
SMILESCS(=O)(=O)c1c(Oc2cccc(-c3ncn(Cc4cccc(CCC(=O)O)c4)n3)c2)c(F)cc2[nH]ccc12
InChIInChI=1S/C27H23FN4O5S/c1-38(35,36)26-21-10-11-29-23(21)14-22(28)25(26)37-20-7-3-6-19(13-20)27-30-16-32(31-27)15-18-5-2-4-17(12-18)8-9-24(33)34/h2-7,10-14,16,29H,8-9,15H2,1H3,(H,33,34)
InChIKeyFKNFBPPZNBZENB-UHFFFAOYSA-N
XLogP4.83
TPSA127.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.57
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[3-[3-[(6-fluoro-4-methylsulfonyl-1H-indol-5-yl)oxy]phenyl]-1,2,4-triazol-1-yl]methyl]phenyl]propanoic acid?
The IUPAC name of 3-[3-[[3-[3-[(6-fluoro-4-methylsulfonyl-1H-indol-5-yl)oxy]phenyl]-1,2,4-triazol-1-yl]methyl]phenyl]propanoic acid (CID 167504910) is 3-[3-[[3-[3-[(6-fluoro-4-methylsulfonyl-1H-indol-5-yl)oxy]phenyl]-1,2,4-triazol-1-yl]methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[[3-[3-[(6-fluoro-4-methylsulfonyl-1H-indol-5-yl)oxy]phenyl]-1,2,4-triazol-1-yl]methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[[3-[3-[(6-fluoro-4-methylsulfonyl-1H-indol-5-yl)oxy]phenyl]-1,2,4-triazol-1-yl]methyl]phenyl]propanoic acid is CS(=O)(=O)c1c(Oc2cccc(-c3ncn(Cc4cccc(CCC(=O)O)c4)n3)c2)c(F)cc2[nH]ccc12.
What is the InChIKey of 3-[3-[[3-[3-[(6-fluoro-4-methylsulfonyl-1H-indol-5-yl)oxy]phenyl]-1,2,4-triazol-1-yl]methyl]phenyl]propanoic acid?
The InChIKey is FKNFBPPZNBZENB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN4O5S/c1-38(35,36)26-21-10-11-29-23(21)14-22(28)25(26)37-20-7-3-6-19(13-20)27-30-16-32(31-27)15-18-5-2-4-17(12-18)8-9-24(33)34/h2-7,10-14,16,29H,8-9,15H2,1H3,(H,33,34).
What are the key properties of 3-[3-[[3-[3-[(6-fluoro-4-methylsulfonyl-1H-indol-5-yl)oxy]phenyl]-1,2,4-triazol-1-yl]methyl]phenyl]propanoic acid?
3-[3-[[3-[3-[(6-fluoro-4-methylsulfonyl-1H-indol-5-yl)oxy]phenyl]-1,2,4-triazol-1-yl]methyl]phenyl]propanoic acid has a molecular weight of 534.57 g/mol, XLogP of 4.83, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[3-[3-[(6-fluoro-4-methylsulfonyl-1H-indol-5-yl)oxy]phenyl]-1,2,4-triazol-1-yl]methyl]phenyl]propanoic acid is sourced from PubChem (CID 167504910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).