methyl 5-benzyl-2-[2-fluoro-5-[(6-fluoro-4-methylsulfanyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazole-4-carboxylate

C27H21F2N3O3S — CID 167504417

About methyl 5-benzyl-2-[2-fluoro-5-[(6-fluoro-4-methylsulfanyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazole-4-carboxylate

methyl 5-benzyl-2-[2-fluoro-5-[(6-fluoro-4-methylsulfanyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazole-4-carboxylate (PubChem CID 167504417) has the molecular formula C27H21F2N3O3S and a molecular weight of 505.55 g/mol. Its IUPAC name is methyl 5-benzyl-2-[2-fluoro-5-[(6-fluoro-4-methylsulfanyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 5-benzyl-2-[2-fluoro-5-[(6-fluoro-4-methylsulfanyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazole-4-carboxylate
• PubChem CID: 167504417
• Molecular Formula: C27H21F2N3O3S
• Molecular Weight: 505.55 g/mol
• Exact Mass: 505.13
• IUPAC Name: methyl 5-benzyl-2-[2-fluoro-5-[(6-fluoro-4-methylsulfanyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazole-4-carboxylate
• SMILES: COC(=O)c1nc(-c2cc(Oc3c(F)cc4[nH]ccc4c3SC)ccc2F)[nH]c1Cc1ccccc1
• InChI: InChI=1S/C27H21F2N3O3S/c1-34-27(33)23-22(12-15-6-4-3-5-7-15)31-26(32-23)18-13-16(8-9-19(18)28)35-24-20(29)14-21-17(10-11-30-21)25(24)36-2/h3-11,13-14,30H,12H2,1-2H3,(H,31,32)
• InChIKey: JEFXNUMIUOVSJX-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 80.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.55
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 5-benzyl-2-[2-fluoro-5-[(6-fluoro-4-methylsulfanyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazole-4-carboxylate?

The IUPAC name of methyl 5-benzyl-2-[2-fluoro-5-[(6-fluoro-4-methylsulfanyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazole-4-carboxylate (CID 167504417) is methyl 5-benzyl-2-[2-fluoro-5-[(6-fluoro-4-methylsulfanyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazole-4-carboxylate.

What is the SMILES notation for methyl 5-benzyl-2-[2-fluoro-5-[(6-fluoro-4-methylsulfanyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazole-4-carboxylate?

The canonical SMILES for methyl 5-benzyl-2-[2-fluoro-5-[(6-fluoro-4-methylsulfanyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazole-4-carboxylate is COC(=O)c1nc(-c2cc(Oc3c(F)cc4[nH]ccc4c3SC)ccc2F)[nH]c1Cc1ccccc1.

What is the InChIKey of methyl 5-benzyl-2-[2-fluoro-5-[(6-fluoro-4-methylsulfanyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazole-4-carboxylate?

The InChIKey is JEFXNUMIUOVSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F2N3O3S/c1-34-27(33)23-22(12-15-6-4-3-5-7-15)31-26(32-23)18-13-16(8-9-19(18)28)35-24-20(29)14-21-17(10-11-30-21)25(24)36-2/h3-11,13-14,30H,12H2,1-2H3,(H,31,32).

What are the key properties of methyl 5-benzyl-2-[2-fluoro-5-[(6-fluoro-4-methylsulfanyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazole-4-carboxylate?

methyl 5-benzyl-2-[2-fluoro-5-[(6-fluoro-4-methylsulfanyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazole-4-carboxylate has a molecular weight of 505.55 g/mol, XLogP of 6.73, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-benzyl-2-[2-fluoro-5-[(6-fluoro-4-methylsulfanyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazole-4-carboxylate is sourced from PubChem (CID 167504417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).