2-[3-[[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-4-(2-hydroxypropan-2-yl)-1H-imidazol-5-yl]methyl]-2-fluorophenyl]propanoic acid

C30H25F4N3O4 — CID 175850455

IUPAC2-[3-[[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-4-(2-hydroxypropan-2-yl)-1H-imidazol-5-yl]methyl]-2-fluorophenyl]propanoic acid
SMILESCC(C(=O)O)c1cccc(Cc2[nH]c(-c3cc(Oc4c(F)cc5[nH]ccc5c4F)ccc3F)nc2C(C)(C)O)c1F
InChIInChI=1S/C30H25F4N3O4/c1-14(29(38)39)17-6-4-5-15(24(17)33)11-23-27(30(2,3)40)37-28(36-23)19-12-16(7-8-20(19)31)41-26-21(32)13-22-18(25(26)34)9-10-35-22/h4-10,12-14,35,40H,11H2,1-3H3,(H,36,37)(H,38,39)
InChIKeyPQRLQEUCVKWQII-UHFFFAOYSA-N
MW567.54 g/mol
LogP6.91
Rot. Bonds8

About 2-[3-[[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-4-(2-hydroxypropan-2-yl)-1H-imidazol-5-yl]methyl]-2-fluorophenyl]propanoic acid

2-[3-[[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-4-(2-hydroxypropan-2-yl)-1H-imidazol-5-yl]methyl]-2-fluorophenyl]propanoic acid (PubChem CID 175850455) has the molecular formula C30H25F4N3O4 and a molecular weight of 567.54 g/mol. Its IUPAC name is 2-[3-[[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-4-(2-hydroxypropan-2-yl)-1H-imidazol-5-yl]methyl]-2-fluorophenyl]propanoic acid.

Molecular Properties

Compound Name2-[3-[[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-4-(2-hydroxypropan-2-yl)-1H-imidazol-5-yl]methyl]-2-fluorophenyl]propanoic acid
PubChem CID175850455
Molecular FormulaC30H25F4N3O4
Molecular Weight567.54 g/mol
Exact Mass567.18
IUPAC Name2-[3-[[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-4-(2-hydroxypropan-2-yl)-1H-imidazol-5-yl]methyl]-2-fluorophenyl]propanoic acid
SMILESCC(C(=O)O)c1cccc(Cc2[nH]c(-c3cc(Oc4c(F)cc5[nH]ccc5c4F)ccc3F)nc2C(C)(C)O)c1F
InChIInChI=1S/C30H25F4N3O4/c1-14(29(38)39)17-6-4-5-15(24(17)33)11-23-27(30(2,3)40)37-28(36-23)19-12-16(7-8-20(19)31)41-26-21(32)13-22-18(25(26)34)9-10-35-22/h4-10,12-14,35,40H,11H2,1-3H3,(H,36,37)(H,38,39)
InChIKeyPQRLQEUCVKWQII-UHFFFAOYSA-N
XLogP6.91
TPSA111.23 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.54
LogP ≤ 56.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 2-[3-[[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-4-(2-hydroxypropan-2-yl)-1H-imidazol-5-yl]methyl]-2-fluorophenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-4-(2-hydroxypropan-2-yl)-1H-imidazol-5-yl]methyl]-2-fluorophenyl]propanoic acid?
The IUPAC name of 2-[3-[[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-4-(2-hydroxypropan-2-yl)-1H-imidazol-5-yl]methyl]-2-fluorophenyl]propanoic acid (CID 175850455) is 2-[3-[[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-4-(2-hydroxypropan-2-yl)-1H-imidazol-5-yl]methyl]-2-fluorophenyl]propanoic acid.
What is the SMILES notation for 2-[3-[[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-4-(2-hydroxypropan-2-yl)-1H-imidazol-5-yl]methyl]-2-fluorophenyl]propanoic acid?
The canonical SMILES for 2-[3-[[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-4-(2-hydroxypropan-2-yl)-1H-imidazol-5-yl]methyl]-2-fluorophenyl]propanoic acid is CC(C(=O)O)c1cccc(Cc2[nH]c(-c3cc(Oc4c(F)cc5[nH]ccc5c4F)ccc3F)nc2C(C)(C)O)c1F.
What is the InChIKey of 2-[3-[[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-4-(2-hydroxypropan-2-yl)-1H-imidazol-5-yl]methyl]-2-fluorophenyl]propanoic acid?
The InChIKey is PQRLQEUCVKWQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F4N3O4/c1-14(29(38)39)17-6-4-5-15(24(17)33)11-23-27(30(2,3)40)37-28(36-23)19-12-16(7-8-20(19)31)41-26-21(32)13-22-18(25(26)34)9-10-35-22/h4-10,12-14,35,40H,11H2,1-3H3,(H,36,37)(H,38,39).
What are the key properties of 2-[3-[[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-4-(2-hydroxypropan-2-yl)-1H-imidazol-5-yl]methyl]-2-fluorophenyl]propanoic acid?
2-[3-[[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-4-(2-hydroxypropan-2-yl)-1H-imidazol-5-yl]methyl]-2-fluorophenyl]propanoic acid has a molecular weight of 567.54 g/mol, XLogP of 6.91, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-4-(2-hydroxypropan-2-yl)-1H-imidazol-5-yl]methyl]-2-fluorophenyl]propanoic acid is sourced from PubChem (CID 175850455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).