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

C33H28F5N3O4S — CID 167504976

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

3-[3-[4-[2-[2-fluoro-5-[[6-fluoro-4-(2,2,2-trifluoroethyl)-1H-indol-5-yl]oxy]phenyl]-1H-imidazol-5-yl]-1-oxothian-4-yl]phenyl]propanoic acid (PubChem CID 167504976) has the molecular formula C33H28F5N3O4S and a molecular weight of 657.66 g/mol. Its IUPAC name is 3-[3-[4-[2-[2-fluoro-5-[[6-fluoro-4-(2,2,2-trifluoroethyl)-1H-indol-5-yl]oxy]phenyl]-1H-imidazol-5-yl]-1-oxothian-4-yl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[4-[2-[2-fluoro-5-[[6-fluoro-4-(2,2,2-trifluoroethyl)-1H-indol-5-yl]oxy]phenyl]-1H-imidazol-5-yl]-1-oxothian-4-yl]phenyl]propanoic acid
• PubChem CID: 167504976
• Molecular Formula: C33H28F5N3O4S
• Molecular Weight: 657.66 g/mol
• Exact Mass: 657.17
• IUPAC Name: 3-[3-[4-[2-[2-fluoro-5-[[6-fluoro-4-(2,2,2-trifluoroethyl)-1H-indol-5-yl]oxy]phenyl]-1H-imidazol-5-yl]-1-oxothian-4-yl]phenyl]propanoic acid
• SMILES: O=C(O)CCc1cccc(C2(c3cnc(-c4cc(Oc5c(F)cc6[nH]ccc6c5CC(F)(F)F)ccc4F)[nH]3)CCS(=O)CC2)c1
• InChI: InChI=1S/C33H28F5N3O4S/c34-25-6-5-21(45-30-24(17-33(36,37)38)22-8-11-39-27(22)16-26(30)35)15-23(25)31-40-18-28(41-31)32(9-12-46(44)13-10-32)20-3-1-2-19(14-20)4-7-29(42)43/h1-3,5-6,8,11,14-16,18,39H,4,7,9-10,12-13,17H2,(H,40,41)(H,42,43)
• InChIKey: IBZHDNFTXYDSQI-UHFFFAOYSA-N
• XLogP: 7.58
• TPSA: 108.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.66
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[2-[2-fluoro-5-[[6-fluoro-4-(2,2,2-trifluoroethyl)-1H-indol-5-yl]oxy]phenyl]-1H-imidazol-5-yl]-1-oxothian-4-yl]phenyl]propanoic acid?

The IUPAC name of 3-[3-[4-[2-[2-fluoro-5-[[6-fluoro-4-(2,2,2-trifluoroethyl)-1H-indol-5-yl]oxy]phenyl]-1H-imidazol-5-yl]-1-oxothian-4-yl]phenyl]propanoic acid (CID 167504976) is 3-[3-[4-[2-[2-fluoro-5-[[6-fluoro-4-(2,2,2-trifluoroethyl)-1H-indol-5-yl]oxy]phenyl]-1H-imidazol-5-yl]-1-oxothian-4-yl]phenyl]propanoic acid.

What is the SMILES notation for 3-[3-[4-[2-[2-fluoro-5-[[6-fluoro-4-(2,2,2-trifluoroethyl)-1H-indol-5-yl]oxy]phenyl]-1H-imidazol-5-yl]-1-oxothian-4-yl]phenyl]propanoic acid?

The canonical SMILES for 3-[3-[4-[2-[2-fluoro-5-[[6-fluoro-4-(2,2,2-trifluoroethyl)-1H-indol-5-yl]oxy]phenyl]-1H-imidazol-5-yl]-1-oxothian-4-yl]phenyl]propanoic acid is O=C(O)CCc1cccc(C2(c3cnc(-c4cc(Oc5c(F)cc6[nH]ccc6c5CC(F)(F)F)ccc4F)[nH]3)CCS(=O)CC2)c1.

What is the InChIKey of 3-[3-[4-[2-[2-fluoro-5-[[6-fluoro-4-(2,2,2-trifluoroethyl)-1H-indol-5-yl]oxy]phenyl]-1H-imidazol-5-yl]-1-oxothian-4-yl]phenyl]propanoic acid?

The InChIKey is IBZHDNFTXYDSQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F5N3O4S/c34-25-6-5-21(45-30-24(17-33(36,37)38)22-8-11-39-27(22)16-26(30)35)15-23(25)31-40-18-28(41-31)32(9-12-46(44)13-10-32)20-3-1-2-19(14-20)4-7-29(42)43/h1-3,5-6,8,11,14-16,18,39H,4,7,9-10,12-13,17H2,(H,40,41)(H,42,43).

What are the key properties of 3-[3-[4-[2-[2-fluoro-5-[[6-fluoro-4-(2,2,2-trifluoroethyl)-1H-indol-5-yl]oxy]phenyl]-1H-imidazol-5-yl]-1-oxothian-4-yl]phenyl]propanoic acid?

3-[3-[4-[2-[2-fluoro-5-[[6-fluoro-4-(2,2,2-trifluoroethyl)-1H-indol-5-yl]oxy]phenyl]-1H-imidazol-5-yl]-1-oxothian-4-yl]phenyl]propanoic acid has a molecular weight of 657.66 g/mol, XLogP of 7.58, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-[2-[2-fluoro-5-[[6-fluoro-4-(2,2,2-trifluoroethyl)-1H-indol-5-yl]oxy]phenyl]-1H-imidazol-5-yl]-1-oxothian-4-yl]phenyl]propanoic acid is sourced from PubChem (CID 167504976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).