ethyl 2-[2-fluoro-3-[(1R)-2,2,2-trideuterio-1-[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]ethyl]phenyl]acetate

C29H23F4N3O3 — CID 167505627

About ethyl 2-[2-fluoro-3-[(1R)-2,2,2-trideuterio-1-[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]ethyl]phenyl]acetate

ethyl 2-[2-fluoro-3-[(1R)-2,2,2-trideuterio-1-[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]ethyl]phenyl]acetate (PubChem CID 167505627) has the molecular formula C29H23F4N3O3 and a molecular weight of 540.53 g/mol. Its IUPAC name is ethyl 2-[2-fluoro-3-[(1R)-2,2,2-trideuterio-1-[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]ethyl]phenyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-fluoro-3-[(1R)-2,2,2-trideuterio-1-[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]ethyl]phenyl]acetate
• PubChem CID: 167505627
• Molecular Formula: C29H23F4N3O3
• Molecular Weight: 540.53 g/mol
• Exact Mass: 540.19
• IUPAC Name: ethyl 2-[2-fluoro-3-[(1R)-2,2,2-trideuterio-1-[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]ethyl]phenyl]acetate
• SMILES: [2H]C([2H])([2H])[C@@H](c1cnc(-c2cc(Oc3c(F)cc4[nH]ccc4c3F)ccc2F)[nH]1)c1cccc(CC(=O)OCC)c1F
• InChI: InChI=1S/C29H23F4N3O3/c1-3-38-25(37)11-16-5-4-6-18(26(16)32)15(2)24-14-35-29(36-24)20-12-17(7-8-21(20)30)39-28-22(31)13-23-19(27(28)33)9-10-34-23/h4-10,12-15,34H,3,11H2,1-2H3,(H,35,36)/t15-/m1/s1/i2D3
• InChIKey: YCPWDZXTICEZMI-DYRBKOKXSA-N
• XLogP: 7.16
• TPSA: 80.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.53
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-fluoro-3-[(1R)-2,2,2-trideuterio-1-[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]ethyl]phenyl]acetate?

The IUPAC name of ethyl 2-[2-fluoro-3-[(1R)-2,2,2-trideuterio-1-[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]ethyl]phenyl]acetate (CID 167505627) is ethyl 2-[2-fluoro-3-[(1R)-2,2,2-trideuterio-1-[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]ethyl]phenyl]acetate.

What is the SMILES notation for ethyl 2-[2-fluoro-3-[(1R)-2,2,2-trideuterio-1-[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]ethyl]phenyl]acetate?

The canonical SMILES for ethyl 2-[2-fluoro-3-[(1R)-2,2,2-trideuterio-1-[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]ethyl]phenyl]acetate is [2H]C([2H])([2H])[C@@H](c1cnc(-c2cc(Oc3c(F)cc4[nH]ccc4c3F)ccc2F)[nH]1)c1cccc(CC(=O)OCC)c1F.

What is the InChIKey of ethyl 2-[2-fluoro-3-[(1R)-2,2,2-trideuterio-1-[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]ethyl]phenyl]acetate?

The InChIKey is YCPWDZXTICEZMI-DYRBKOKXSA-N. The full InChI is InChI=1S/C29H23F4N3O3/c1-3-38-25(37)11-16-5-4-6-18(26(16)32)15(2)24-14-35-29(36-24)20-12-17(7-8-21(20)30)39-28-22(31)13-23-19(27(28)33)9-10-34-23/h4-10,12-15,34H,3,11H2,1-2H3,(H,35,36)/t15-/m1/s1/i2D3.

What are the key properties of ethyl 2-[2-fluoro-3-[(1R)-2,2,2-trideuterio-1-[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]ethyl]phenyl]acetate?

ethyl 2-[2-fluoro-3-[(1R)-2,2,2-trideuterio-1-[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]ethyl]phenyl]acetate has a molecular weight of 540.53 g/mol, XLogP of 7.16, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-fluoro-3-[(1R)-2,2,2-trideuterio-1-[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]ethyl]phenyl]acetate is sourced from PubChem (CID 167505627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).