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

C28H25FN4O5S — CID 167505743

IUPAC3-[3-[[5-[3-[(6-fluoro-4-methylsulfonyl-1H-indol-5-yl)oxy]phenyl]-2-methyl-1,2,4-triazol-3-yl]methyl]phenyl]propanoic acid
SMILESCn1nc(-c2cccc(Oc3c(F)cc4[nH]ccc4c3S(C)(=O)=O)c2)nc1Cc1cccc(CCC(=O)O)c1
InChIInChI=1S/C28H25FN4O5S/c1-33-24(14-18-6-3-5-17(13-18)9-10-25(34)35)31-28(32-33)19-7-4-8-20(15-19)38-26-22(29)16-23-21(11-12-30-23)27(26)39(2,36)37/h3-8,11-13,15-16,30H,9-10,14H2,1-2H3,(H,34,35)
InChIKeySRESDSZOGHGAPX-UHFFFAOYSA-N
MW548.60 g/mol
LogP4.91
Rot. Bonds9

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

3-[3-[[5-[3-[(6-fluoro-4-methylsulfonyl-1H-indol-5-yl)oxy]phenyl]-2-methyl-1,2,4-triazol-3-yl]methyl]phenyl]propanoic acid (PubChem CID 167505743) has the molecular formula C28H25FN4O5S and a molecular weight of 548.60 g/mol. Its IUPAC name is 3-[3-[[5-[3-[(6-fluoro-4-methylsulfonyl-1H-indol-5-yl)oxy]phenyl]-2-methyl-1,2,4-triazol-3-yl]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[5-[3-[(6-fluoro-4-methylsulfonyl-1H-indol-5-yl)oxy]phenyl]-2-methyl-1,2,4-triazol-3-yl]methyl]phenyl]propanoic acid
PubChem CID167505743
Molecular FormulaC28H25FN4O5S
Molecular Weight548.60 g/mol
Exact Mass548.15
IUPAC Name3-[3-[[5-[3-[(6-fluoro-4-methylsulfonyl-1H-indol-5-yl)oxy]phenyl]-2-methyl-1,2,4-triazol-3-yl]methyl]phenyl]propanoic acid
SMILESCn1nc(-c2cccc(Oc3c(F)cc4[nH]ccc4c3S(C)(=O)=O)c2)nc1Cc1cccc(CCC(=O)O)c1
InChIInChI=1S/C28H25FN4O5S/c1-33-24(14-18-6-3-5-17(13-18)9-10-25(34)35)31-28(32-33)19-7-4-8-20(15-19)38-26-22(29)16-23-21(11-12-30-23)27(26)39(2,36)37/h3-8,11-13,15-16,30H,9-10,14H2,1-2H3,(H,34,35)
InChIKeySRESDSZOGHGAPX-UHFFFAOYSA-N
XLogP4.91
TPSA127.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.60
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[5-[3-[(6-fluoro-4-methylsulfonyl-1H-indol-5-yl)oxy]phenyl]-2-methyl-1,2,4-triazol-3-yl]methyl]phenyl]propanoic acid?
The IUPAC name of 3-[3-[[5-[3-[(6-fluoro-4-methylsulfonyl-1H-indol-5-yl)oxy]phenyl]-2-methyl-1,2,4-triazol-3-yl]methyl]phenyl]propanoic acid (CID 167505743) is 3-[3-[[5-[3-[(6-fluoro-4-methylsulfonyl-1H-indol-5-yl)oxy]phenyl]-2-methyl-1,2,4-triazol-3-yl]methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[[5-[3-[(6-fluoro-4-methylsulfonyl-1H-indol-5-yl)oxy]phenyl]-2-methyl-1,2,4-triazol-3-yl]methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[[5-[3-[(6-fluoro-4-methylsulfonyl-1H-indol-5-yl)oxy]phenyl]-2-methyl-1,2,4-triazol-3-yl]methyl]phenyl]propanoic acid is Cn1nc(-c2cccc(Oc3c(F)cc4[nH]ccc4c3S(C)(=O)=O)c2)nc1Cc1cccc(CCC(=O)O)c1.
What is the InChIKey of 3-[3-[[5-[3-[(6-fluoro-4-methylsulfonyl-1H-indol-5-yl)oxy]phenyl]-2-methyl-1,2,4-triazol-3-yl]methyl]phenyl]propanoic acid?
The InChIKey is SRESDSZOGHGAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN4O5S/c1-33-24(14-18-6-3-5-17(13-18)9-10-25(34)35)31-28(32-33)19-7-4-8-20(15-19)38-26-22(29)16-23-21(11-12-30-23)27(26)39(2,36)37/h3-8,11-13,15-16,30H,9-10,14H2,1-2H3,(H,34,35).
What are the key properties of 3-[3-[[5-[3-[(6-fluoro-4-methylsulfonyl-1H-indol-5-yl)oxy]phenyl]-2-methyl-1,2,4-triazol-3-yl]methyl]phenyl]propanoic acid?
3-[3-[[5-[3-[(6-fluoro-4-methylsulfonyl-1H-indol-5-yl)oxy]phenyl]-2-methyl-1,2,4-triazol-3-yl]methyl]phenyl]propanoic acid has a molecular weight of 548.60 g/mol, XLogP of 4.91, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[5-[3-[(6-fluoro-4-methylsulfonyl-1H-indol-5-yl)oxy]phenyl]-2-methyl-1,2,4-triazol-3-yl]methyl]phenyl]propanoic acid is sourced from PubChem (CID 167505743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).