2-[7-[2-[2-fluoro-5-[(6-fluoro-4-formyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-7-(3-methylphenyl)heptyl]sulfanylacetic acid

C34H33F2N3O4S — CID 171076627

About 2-[7-[2-[2-fluoro-5-[(6-fluoro-4-formyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-7-(3-methylphenyl)heptyl]sulfanylacetic acid

2-[7-[2-[2-fluoro-5-[(6-fluoro-4-formyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-7-(3-methylphenyl)heptyl]sulfanylacetic acid (PubChem CID 171076627) has the molecular formula C34H33F2N3O4S and a molecular weight of 617.72 g/mol. Its IUPAC name is 2-[7-[2-[2-fluoro-5-[(6-fluoro-4-formyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-7-(3-methylphenyl)heptyl]sulfanylacetic acid.

Molecular Properties

• Compound Name: 2-[7-[2-[2-fluoro-5-[(6-fluoro-4-formyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-7-(3-methylphenyl)heptyl]sulfanylacetic acid
• PubChem CID: 171076627
• Molecular Formula: C34H33F2N3O4S
• Molecular Weight: 617.72 g/mol
• Exact Mass: 617.22
• IUPAC Name: 2-[7-[2-[2-fluoro-5-[(6-fluoro-4-formyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-7-(3-methylphenyl)heptyl]sulfanylacetic acid
• SMILES: Cc1cccc(C(CCCCCCSCC(=O)O)c2cnc(-c3cc(Oc4c(F)cc5[nH]ccc5c4C=O)ccc3F)[nH]2)c1
• InChI: InChI=1S/C34H33F2N3O4S/c1-21-7-6-8-22(15-21)24(9-4-2-3-5-14-44-20-32(41)42)31-18-38-34(39-31)26-16-23(10-11-28(26)35)43-33-27(19-40)25-12-13-37-30(25)17-29(33)36/h6-8,10-13,15-19,24,37H,2-5,9,14,20H2,1H3,(H,38,39)(H,41,42)
• InChIKey: JZDJZRKUBFJRNN-UHFFFAOYSA-N
• XLogP: 8.65
• TPSA: 108.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.72
LogP ≤ 5	8.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[7-[2-[2-fluoro-5-[(6-fluoro-4-formyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-7-(3-methylphenyl)heptyl]sulfanylacetic acid?

The IUPAC name of 2-[7-[2-[2-fluoro-5-[(6-fluoro-4-formyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-7-(3-methylphenyl)heptyl]sulfanylacetic acid (CID 171076627) is 2-[7-[2-[2-fluoro-5-[(6-fluoro-4-formyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-7-(3-methylphenyl)heptyl]sulfanylacetic acid.

What is the SMILES notation for 2-[7-[2-[2-fluoro-5-[(6-fluoro-4-formyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-7-(3-methylphenyl)heptyl]sulfanylacetic acid?

The canonical SMILES for 2-[7-[2-[2-fluoro-5-[(6-fluoro-4-formyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-7-(3-methylphenyl)heptyl]sulfanylacetic acid is Cc1cccc(C(CCCCCCSCC(=O)O)c2cnc(-c3cc(Oc4c(F)cc5[nH]ccc5c4C=O)ccc3F)[nH]2)c1.

What is the InChIKey of 2-[7-[2-[2-fluoro-5-[(6-fluoro-4-formyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-7-(3-methylphenyl)heptyl]sulfanylacetic acid?

The InChIKey is JZDJZRKUBFJRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F2N3O4S/c1-21-7-6-8-22(15-21)24(9-4-2-3-5-14-44-20-32(41)42)31-18-38-34(39-31)26-16-23(10-11-28(26)35)43-33-27(19-40)25-12-13-37-30(25)17-29(33)36/h6-8,10-13,15-19,24,37H,2-5,9,14,20H2,1H3,(H,38,39)(H,41,42).

What are the key properties of 2-[7-[2-[2-fluoro-5-[(6-fluoro-4-formyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-7-(3-methylphenyl)heptyl]sulfanylacetic acid?

2-[7-[2-[2-fluoro-5-[(6-fluoro-4-formyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-7-(3-methylphenyl)heptyl]sulfanylacetic acid has a molecular weight of 617.72 g/mol, XLogP of 8.65, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[2-[2-fluoro-5-[(6-fluoro-4-formyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-7-(3-methylphenyl)heptyl]sulfanylacetic acid is sourced from PubChem (CID 171076627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).