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

C29H25F2N3O4 — CID 167505021

IUPAC3-[3-[[2-[2-fluoro-5-[(6-fluoro-4-methyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-methoxymethyl]phenyl]propanoic acid
SMILESCOC(c1cccc(CCC(=O)O)c1)c1cnc(-c2cc(Oc3c(F)cc4[nH]ccc4c3C)ccc2F)[nH]1
InChIInChI=1S/C29H25F2N3O4/c1-16-20-10-11-32-24(20)14-23(31)27(16)38-19-7-8-22(30)21(13-19)29-33-15-25(34-29)28(37-2)18-5-3-4-17(12-18)6-9-26(35)36/h3-5,7-8,10-15,28,32H,6,9H2,1-2H3,(H,33,34)(H,35,36)
InChIKeyJJLJVYPUOSUDTD-UHFFFAOYSA-N
MW517.53 g/mol
LogP6.69
Rot. Bonds9

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

3-[3-[[2-[2-fluoro-5-[(6-fluoro-4-methyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-methoxymethyl]phenyl]propanoic acid (PubChem CID 167505021) has the molecular formula C29H25F2N3O4 and a molecular weight of 517.53 g/mol. Its IUPAC name is 3-[3-[[2-[2-fluoro-5-[(6-fluoro-4-methyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-methoxymethyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[2-[2-fluoro-5-[(6-fluoro-4-methyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-methoxymethyl]phenyl]propanoic acid
PubChem CID167505021
Molecular FormulaC29H25F2N3O4
Molecular Weight517.53 g/mol
Exact Mass517.18
IUPAC Name3-[3-[[2-[2-fluoro-5-[(6-fluoro-4-methyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-methoxymethyl]phenyl]propanoic acid
SMILESCOC(c1cccc(CCC(=O)O)c1)c1cnc(-c2cc(Oc3c(F)cc4[nH]ccc4c3C)ccc2F)[nH]1
InChIInChI=1S/C29H25F2N3O4/c1-16-20-10-11-32-24(20)14-23(31)27(16)38-19-7-8-22(30)21(13-19)29-33-15-25(34-29)28(37-2)18-5-3-4-17(12-18)6-9-26(35)36/h3-5,7-8,10-15,28,32H,6,9H2,1-2H3,(H,33,34)(H,35,36)
InChIKeyJJLJVYPUOSUDTD-UHFFFAOYSA-N
XLogP6.69
TPSA100.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.53
LogP ≤ 56.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-[2-fluoro-5-[(6-fluoro-4-methyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-methoxymethyl]phenyl]propanoic acid?
The IUPAC name of 3-[3-[[2-[2-fluoro-5-[(6-fluoro-4-methyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-methoxymethyl]phenyl]propanoic acid (CID 167505021) is 3-[3-[[2-[2-fluoro-5-[(6-fluoro-4-methyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-methoxymethyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[[2-[2-fluoro-5-[(6-fluoro-4-methyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-methoxymethyl]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[[2-[2-fluoro-5-[(6-fluoro-4-methyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-methoxymethyl]phenyl]propanoic acid is COC(c1cccc(CCC(=O)O)c1)c1cnc(-c2cc(Oc3c(F)cc4[nH]ccc4c3C)ccc2F)[nH]1.
What is the InChIKey of 3-[3-[[2-[2-fluoro-5-[(6-fluoro-4-methyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-methoxymethyl]phenyl]propanoic acid?
The InChIKey is JJLJVYPUOSUDTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F2N3O4/c1-16-20-10-11-32-24(20)14-23(31)27(16)38-19-7-8-22(30)21(13-19)29-33-15-25(34-29)28(37-2)18-5-3-4-17(12-18)6-9-26(35)36/h3-5,7-8,10-15,28,32H,6,9H2,1-2H3,(H,33,34)(H,35,36).
What are the key properties of 3-[3-[[2-[2-fluoro-5-[(6-fluoro-4-methyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-methoxymethyl]phenyl]propanoic acid?
3-[3-[[2-[2-fluoro-5-[(6-fluoro-4-methyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-methoxymethyl]phenyl]propanoic acid has a molecular weight of 517.53 g/mol, XLogP of 6.69, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[2-[2-fluoro-5-[(6-fluoro-4-methyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-methoxymethyl]phenyl]propanoic acid is sourced from PubChem (CID 167505021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).