7-[2-[5-[[4-(3-amino-2-hydroxypropyl)-6-fluoro-1H-indol-5-yl]oxy]-2-fluorophenyl]-1H-imidazol-5-yl]-7-(3-iodophenyl)octanoic acid

C34H35F2IN4O4 — CID 171079688

About 7-[2-[5-[[4-(3-amino-2-hydroxypropyl)-6-fluoro-1H-indol-5-yl]oxy]-2-fluorophenyl]-1H-imidazol-5-yl]-7-(3-iodophenyl)octanoic acid

7-[2-[5-[[4-(3-amino-2-hydroxypropyl)-6-fluoro-1H-indol-5-yl]oxy]-2-fluorophenyl]-1H-imidazol-5-yl]-7-(3-iodophenyl)octanoic acid (PubChem CID 171079688) has the molecular formula C34H35F2IN4O4 and a molecular weight of 728.58 g/mol. Its IUPAC name is 7-[2-[5-[[4-(3-amino-2-hydroxypropyl)-6-fluoro-1H-indol-5-yl]oxy]-2-fluorophenyl]-1H-imidazol-5-yl]-7-(3-iodophenyl)octanoic acid.

Molecular Properties

• Compound Name: 7-[2-[5-[[4-(3-amino-2-hydroxypropyl)-6-fluoro-1H-indol-5-yl]oxy]-2-fluorophenyl]-1H-imidazol-5-yl]-7-(3-iodophenyl)octanoic acid
• PubChem CID: 171079688
• Molecular Formula: C34H35F2IN4O4
• Molecular Weight: 728.58 g/mol
• Exact Mass: 728.17
• IUPAC Name: 7-[2-[5-[[4-(3-amino-2-hydroxypropyl)-6-fluoro-1H-indol-5-yl]oxy]-2-fluorophenyl]-1H-imidazol-5-yl]-7-(3-iodophenyl)octanoic acid
• SMILES: CC(CCCCCC(=O)O)(c1cccc(I)c1)c1cnc(-c2cc(Oc3c(F)cc4[nH]ccc4c3CC(O)CN)ccc2F)[nH]1
• InChI: InChI=1S/C34H35F2IN4O4/c1-34(12-4-2-3-8-31(43)44,20-6-5-7-21(37)14-20)30-19-40-33(41-30)26-16-23(9-10-27(26)35)45-32-25(15-22(42)18-38)24-11-13-39-29(24)17-28(32)36/h5-7,9-11,13-14,16-17,19,22,39,42H,2-4,8,12,15,18,38H2,1H3,(H,40,41)(H,43,44)
• InChIKey: TZKDJSFBQKZUEJ-UHFFFAOYSA-N
• XLogP: 7.44
• TPSA: 137.25 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.58
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[2-[5-[[4-(3-amino-2-hydroxypropyl)-6-fluoro-1H-indol-5-yl]oxy]-2-fluorophenyl]-1H-imidazol-5-yl]-7-(3-iodophenyl)octanoic acid?

The IUPAC name of 7-[2-[5-[[4-(3-amino-2-hydroxypropyl)-6-fluoro-1H-indol-5-yl]oxy]-2-fluorophenyl]-1H-imidazol-5-yl]-7-(3-iodophenyl)octanoic acid (CID 171079688) is 7-[2-[5-[[4-(3-amino-2-hydroxypropyl)-6-fluoro-1H-indol-5-yl]oxy]-2-fluorophenyl]-1H-imidazol-5-yl]-7-(3-iodophenyl)octanoic acid.

What is the SMILES notation for 7-[2-[5-[[4-(3-amino-2-hydroxypropyl)-6-fluoro-1H-indol-5-yl]oxy]-2-fluorophenyl]-1H-imidazol-5-yl]-7-(3-iodophenyl)octanoic acid?

The canonical SMILES for 7-[2-[5-[[4-(3-amino-2-hydroxypropyl)-6-fluoro-1H-indol-5-yl]oxy]-2-fluorophenyl]-1H-imidazol-5-yl]-7-(3-iodophenyl)octanoic acid is CC(CCCCCC(=O)O)(c1cccc(I)c1)c1cnc(-c2cc(Oc3c(F)cc4[nH]ccc4c3CC(O)CN)ccc2F)[nH]1.

What is the InChIKey of 7-[2-[5-[[4-(3-amino-2-hydroxypropyl)-6-fluoro-1H-indol-5-yl]oxy]-2-fluorophenyl]-1H-imidazol-5-yl]-7-(3-iodophenyl)octanoic acid?

The InChIKey is TZKDJSFBQKZUEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F2IN4O4/c1-34(12-4-2-3-8-31(43)44,20-6-5-7-21(37)14-20)30-19-40-33(41-30)26-16-23(9-10-27(26)35)45-32-25(15-22(42)18-38)24-11-13-39-29(24)17-28(32)36/h5-7,9-11,13-14,16-17,19,22,39,42H,2-4,8,12,15,18,38H2,1H3,(H,40,41)(H,43,44).

What are the key properties of 7-[2-[5-[[4-(3-amino-2-hydroxypropyl)-6-fluoro-1H-indol-5-yl]oxy]-2-fluorophenyl]-1H-imidazol-5-yl]-7-(3-iodophenyl)octanoic acid?

7-[2-[5-[[4-(3-amino-2-hydroxypropyl)-6-fluoro-1H-indol-5-yl]oxy]-2-fluorophenyl]-1H-imidazol-5-yl]-7-(3-iodophenyl)octanoic acid has a molecular weight of 728.58 g/mol, XLogP of 7.44, 14 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-[5-[[4-(3-amino-2-hydroxypropyl)-6-fluoro-1H-indol-5-yl]oxy]-2-fluorophenyl]-1H-imidazol-5-yl]-7-(3-iodophenyl)octanoic acid is sourced from PubChem (CID 171079688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).