1-[2-[3-[(4,6-difluoro-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-1-[3-(hydroxymethyl)phenyl]ethanol

C26H21F2N3O3 — CID 167505264

About 1-[2-[3-[(4,6-difluoro-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-1-[3-(hydroxymethyl)phenyl]ethanol

1-[2-[3-[(4,6-difluoro-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-1-[3-(hydroxymethyl)phenyl]ethanol (PubChem CID 167505264) has the molecular formula C26H21F2N3O3 and a molecular weight of 461.47 g/mol. Its IUPAC name is 1-[2-[3-[(4,6-difluoro-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-1-[3-(hydroxymethyl)phenyl]ethanol.

Molecular Properties

• Compound Name: 1-[2-[3-[(4,6-difluoro-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-1-[3-(hydroxymethyl)phenyl]ethanol
• PubChem CID: 167505264
• Molecular Formula: C26H21F2N3O3
• Molecular Weight: 461.47 g/mol
• Exact Mass: 461.16
• IUPAC Name: 1-[2-[3-[(4,6-difluoro-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-1-[3-(hydroxymethyl)phenyl]ethanol
• SMILES: CC(O)(c1cccc(CO)c1)c1cnc(-c2cccc(Oc3c(F)cc4[nH]ccc4c3F)c2)[nH]1
• InChI: InChI=1S/C26H21F2N3O3/c1-26(33,17-6-2-4-15(10-17)14-32)22-13-30-25(31-22)16-5-3-7-18(11-16)34-24-20(27)12-21-19(23(24)28)8-9-29-21/h2-13,29,32-33H,14H2,1H3,(H,30,31)
• InChIKey: UXNOYAAQKIYCFG-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 94.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.47
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[(4,6-difluoro-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-1-[3-(hydroxymethyl)phenyl]ethanol?

The IUPAC name of 1-[2-[3-[(4,6-difluoro-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-1-[3-(hydroxymethyl)phenyl]ethanol (CID 167505264) is 1-[2-[3-[(4,6-difluoro-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-1-[3-(hydroxymethyl)phenyl]ethanol.

What is the SMILES notation for 1-[2-[3-[(4,6-difluoro-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-1-[3-(hydroxymethyl)phenyl]ethanol?

The canonical SMILES for 1-[2-[3-[(4,6-difluoro-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-1-[3-(hydroxymethyl)phenyl]ethanol is CC(O)(c1cccc(CO)c1)c1cnc(-c2cccc(Oc3c(F)cc4[nH]ccc4c3F)c2)[nH]1.

What is the InChIKey of 1-[2-[3-[(4,6-difluoro-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-1-[3-(hydroxymethyl)phenyl]ethanol?

The InChIKey is UXNOYAAQKIYCFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2N3O3/c1-26(33,17-6-2-4-15(10-17)14-32)22-13-30-25(31-22)16-5-3-7-18(11-16)34-24-20(27)12-21-19(23(24)28)8-9-29-21/h2-13,29,32-33H,14H2,1H3,(H,30,31).

What are the key properties of 1-[2-[3-[(4,6-difluoro-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-1-[3-(hydroxymethyl)phenyl]ethanol?

1-[2-[3-[(4,6-difluoro-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-1-[3-(hydroxymethyl)phenyl]ethanol has a molecular weight of 461.47 g/mol, XLogP of 5.38, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-[(4,6-difluoro-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-1-[3-(hydroxymethyl)phenyl]ethanol is sourced from PubChem (CID 167505264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).