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

C29H24F3N3O5S — CID 167504831

IUPAC3-[2-fluoro-3-[[2-[2-fluoro-5-[[6-fluoro-4-(methylsulfonylmethyl)-1H-indol-5-yl]oxy]phenyl]-1H-imidazol-5-yl]methyl]phenyl]propanoic acid
SMILESCS(=O)(=O)Cc1c(Oc2ccc(F)c(-c3ncc(Cc4cccc(CCC(=O)O)c4F)[nH]3)c2)c(F)cc2[nH]ccc12
InChIInChI=1S/C29H24F3N3O5S/c1-41(38,39)15-22-20-9-10-33-25(20)13-24(31)28(22)40-19-6-7-23(30)21(12-19)29-34-14-18(35-29)11-17-4-2-3-16(27(17)32)5-8-26(36)37/h2-4,6-7,9-10,12-14,33H,5,8,11,15H2,1H3,(H,34,35)(H,36,37)
InChIKeyUEZDYKMQZARKHM-UHFFFAOYSA-N
MW583.59 g/mol
LogP5.92
Rot. Bonds10

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

3-[2-fluoro-3-[[2-[2-fluoro-5-[[6-fluoro-4-(methylsulfonylmethyl)-1H-indol-5-yl]oxy]phenyl]-1H-imidazol-5-yl]methyl]phenyl]propanoic acid (PubChem CID 167504831) has the molecular formula C29H24F3N3O5S and a molecular weight of 583.59 g/mol. Its IUPAC name is 3-[2-fluoro-3-[[2-[2-fluoro-5-[[6-fluoro-4-(methylsulfonylmethyl)-1H-indol-5-yl]oxy]phenyl]-1H-imidazol-5-yl]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-fluoro-3-[[2-[2-fluoro-5-[[6-fluoro-4-(methylsulfonylmethyl)-1H-indol-5-yl]oxy]phenyl]-1H-imidazol-5-yl]methyl]phenyl]propanoic acid
PubChem CID167504831
Molecular FormulaC29H24F3N3O5S
Molecular Weight583.59 g/mol
Exact Mass583.14
IUPAC Name3-[2-fluoro-3-[[2-[2-fluoro-5-[[6-fluoro-4-(methylsulfonylmethyl)-1H-indol-5-yl]oxy]phenyl]-1H-imidazol-5-yl]methyl]phenyl]propanoic acid
SMILESCS(=O)(=O)Cc1c(Oc2ccc(F)c(-c3ncc(Cc4cccc(CCC(=O)O)c4F)[nH]3)c2)c(F)cc2[nH]ccc12
InChIInChI=1S/C29H24F3N3O5S/c1-41(38,39)15-22-20-9-10-33-25(20)13-24(31)28(22)40-19-6-7-23(30)21(12-19)29-34-14-18(35-29)11-17-4-2-3-16(27(17)32)5-8-26(36)37/h2-4,6-7,9-10,12-14,33H,5,8,11,15H2,1H3,(H,34,35)(H,36,37)
InChIKeyUEZDYKMQZARKHM-UHFFFAOYSA-N
XLogP5.92
TPSA125.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.59
LogP ≤ 55.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-3-[[2-[2-fluoro-5-[[6-fluoro-4-(methylsulfonylmethyl)-1H-indol-5-yl]oxy]phenyl]-1H-imidazol-5-yl]methyl]phenyl]propanoic acid?
The IUPAC name of 3-[2-fluoro-3-[[2-[2-fluoro-5-[[6-fluoro-4-(methylsulfonylmethyl)-1H-indol-5-yl]oxy]phenyl]-1H-imidazol-5-yl]methyl]phenyl]propanoic acid (CID 167504831) is 3-[2-fluoro-3-[[2-[2-fluoro-5-[[6-fluoro-4-(methylsulfonylmethyl)-1H-indol-5-yl]oxy]phenyl]-1H-imidazol-5-yl]methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-fluoro-3-[[2-[2-fluoro-5-[[6-fluoro-4-(methylsulfonylmethyl)-1H-indol-5-yl]oxy]phenyl]-1H-imidazol-5-yl]methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[2-fluoro-3-[[2-[2-fluoro-5-[[6-fluoro-4-(methylsulfonylmethyl)-1H-indol-5-yl]oxy]phenyl]-1H-imidazol-5-yl]methyl]phenyl]propanoic acid is CS(=O)(=O)Cc1c(Oc2ccc(F)c(-c3ncc(Cc4cccc(CCC(=O)O)c4F)[nH]3)c2)c(F)cc2[nH]ccc12.
What is the InChIKey of 3-[2-fluoro-3-[[2-[2-fluoro-5-[[6-fluoro-4-(methylsulfonylmethyl)-1H-indol-5-yl]oxy]phenyl]-1H-imidazol-5-yl]methyl]phenyl]propanoic acid?
The InChIKey is UEZDYKMQZARKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3N3O5S/c1-41(38,39)15-22-20-9-10-33-25(20)13-24(31)28(22)40-19-6-7-23(30)21(12-19)29-34-14-18(35-29)11-17-4-2-3-16(27(17)32)5-8-26(36)37/h2-4,6-7,9-10,12-14,33H,5,8,11,15H2,1H3,(H,34,35)(H,36,37).
What are the key properties of 3-[2-fluoro-3-[[2-[2-fluoro-5-[[6-fluoro-4-(methylsulfonylmethyl)-1H-indol-5-yl]oxy]phenyl]-1H-imidazol-5-yl]methyl]phenyl]propanoic acid?
3-[2-fluoro-3-[[2-[2-fluoro-5-[[6-fluoro-4-(methylsulfonylmethyl)-1H-indol-5-yl]oxy]phenyl]-1H-imidazol-5-yl]methyl]phenyl]propanoic acid has a molecular weight of 583.59 g/mol, XLogP of 5.92, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-3-[[2-[2-fluoro-5-[[6-fluoro-4-(methylsulfonylmethyl)-1H-indol-5-yl]oxy]phenyl]-1H-imidazol-5-yl]methyl]phenyl]propanoic acid is sourced from PubChem (CID 167504831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).