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

C29H23F4N3O3 — CID 167505706

IUPAC3-[3-[1-[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]ethyl]-2-fluorophenyl]-2-methylpropanoic acid
SMILESCC(Cc1cccc(C(C)c2cnc(-c3cc(Oc4c(F)cc5[nH]ccc5c4F)ccc3F)[nH]2)c1F)C(=O)O
InChIInChI=1S/C29H23F4N3O3/c1-14(29(37)38)10-16-4-3-5-18(25(16)32)15(2)24-13-35-28(36-24)20-11-17(6-7-21(20)30)39-27-22(31)12-23-19(26(27)33)8-9-34-23/h3-9,11-15,34H,10H2,1-2H3,(H,35,36)(H,37,38)
InChIKeyIUDSKDOXQDBZOR-UHFFFAOYSA-N
MW537.51 g/mol
LogP7.32
Rot. Bonds8

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

3-[3-[1-[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]ethyl]-2-fluorophenyl]-2-methylpropanoic acid (PubChem CID 167505706) has the molecular formula C29H23F4N3O3 and a molecular weight of 537.51 g/mol. Its IUPAC name is 3-[3-[1-[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]ethyl]-2-fluorophenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[3-[1-[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]ethyl]-2-fluorophenyl]-2-methylpropanoic acid
PubChem CID167505706
Molecular FormulaC29H23F4N3O3
Molecular Weight537.51 g/mol
Exact Mass537.17
IUPAC Name3-[3-[1-[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]ethyl]-2-fluorophenyl]-2-methylpropanoic acid
SMILESCC(Cc1cccc(C(C)c2cnc(-c3cc(Oc4c(F)cc5[nH]ccc5c4F)ccc3F)[nH]2)c1F)C(=O)O
InChIInChI=1S/C29H23F4N3O3/c1-14(29(37)38)10-16-4-3-5-18(25(16)32)15(2)24-13-35-28(36-24)20-11-17(6-7-21(20)30)39-27-22(31)12-23-19(26(27)33)8-9-34-23/h3-9,11-15,34H,10H2,1-2H3,(H,35,36)(H,37,38)
InChIKeyIUDSKDOXQDBZOR-UHFFFAOYSA-N
XLogP7.32
TPSA91.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.51
LogP ≤ 57.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]ethyl]-2-fluorophenyl]-2-methylpropanoic acid?
The IUPAC name of 3-[3-[1-[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]ethyl]-2-fluorophenyl]-2-methylpropanoic acid (CID 167505706) is 3-[3-[1-[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]ethyl]-2-fluorophenyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[3-[1-[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]ethyl]-2-fluorophenyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[3-[1-[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]ethyl]-2-fluorophenyl]-2-methylpropanoic acid is CC(Cc1cccc(C(C)c2cnc(-c3cc(Oc4c(F)cc5[nH]ccc5c4F)ccc3F)[nH]2)c1F)C(=O)O.
What is the InChIKey of 3-[3-[1-[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]ethyl]-2-fluorophenyl]-2-methylpropanoic acid?
The InChIKey is IUDSKDOXQDBZOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F4N3O3/c1-14(29(37)38)10-16-4-3-5-18(25(16)32)15(2)24-13-35-28(36-24)20-11-17(6-7-21(20)30)39-27-22(31)12-23-19(26(27)33)8-9-34-23/h3-9,11-15,34H,10H2,1-2H3,(H,35,36)(H,37,38).
What are the key properties of 3-[3-[1-[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]ethyl]-2-fluorophenyl]-2-methylpropanoic acid?
3-[3-[1-[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]ethyl]-2-fluorophenyl]-2-methylpropanoic acid has a molecular weight of 537.51 g/mol, XLogP of 7.32, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[1-[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]ethyl]-2-fluorophenyl]-2-methylpropanoic acid is sourced from PubChem (CID 167505706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).