2-[6-fluoro-5-[4-fluoro-3-[5-[8-hydroxy-2-(3-iodophenyl)-9-(methylamino)nonan-2-yl]-1H-imidazol-2-yl]phenoxy]-1H-indol-4-yl]acetic acid

C35H37F2IN4O4 — CID 171079369

About 2-[6-fluoro-5-[4-fluoro-3-[5-[8-hydroxy-2-(3-iodophenyl)-9-(methylamino)nonan-2-yl]-1H-imidazol-2-yl]phenoxy]-1H-indol-4-yl]acetic acid

2-[6-fluoro-5-[4-fluoro-3-[5-[8-hydroxy-2-(3-iodophenyl)-9-(methylamino)nonan-2-yl]-1H-imidazol-2-yl]phenoxy]-1H-indol-4-yl]acetic acid (PubChem CID 171079369) has the molecular formula C35H37F2IN4O4 and a molecular weight of 742.61 g/mol. Its IUPAC name is 2-[6-fluoro-5-[4-fluoro-3-[5-[8-hydroxy-2-(3-iodophenyl)-9-(methylamino)nonan-2-yl]-1H-imidazol-2-yl]phenoxy]-1H-indol-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[6-fluoro-5-[4-fluoro-3-[5-[8-hydroxy-2-(3-iodophenyl)-9-(methylamino)nonan-2-yl]-1H-imidazol-2-yl]phenoxy]-1H-indol-4-yl]acetic acid
• PubChem CID: 171079369
• Molecular Formula: C35H37F2IN4O4
• Molecular Weight: 742.61 g/mol
• Exact Mass: 742.18
• IUPAC Name: 2-[6-fluoro-5-[4-fluoro-3-[5-[8-hydroxy-2-(3-iodophenyl)-9-(methylamino)nonan-2-yl]-1H-imidazol-2-yl]phenoxy]-1H-indol-4-yl]acetic acid
• SMILES: CNCC(O)CCCCCC(C)(c1cccc(I)c1)c1cnc(-c2cc(Oc3c(F)cc4[nH]ccc4c3CC(=O)O)ccc2F)[nH]1
• InChI: InChI=1S/C35H37F2IN4O4/c1-35(21-7-6-8-22(38)15-21,13-5-3-4-9-23(43)19-39-2)31-20-41-34(42-31)27-16-24(10-11-28(27)36)46-33-26(17-32(44)45)25-12-14-40-30(25)18-29(33)37/h6-8,10-12,14-16,18,20,23,39-40,43H,3-5,9,13,17,19H2,1-2H3,(H,41,42)(H,44,45)
• InChIKey: LJOZKCMWWCDARY-UHFFFAOYSA-N
• XLogP: 7.70
• TPSA: 123.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.61
LogP ≤ 5	7.70
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 2-[6-fluoro-5-[4-fluoro-3-[5-[8-hydroxy-2-(3-iodophenyl)-9-(methylamino)nonan-2-yl]-1H-imidazol-2-yl]phenoxy]-1H-indol-4-yl]acetic acid?

The IUPAC name of 2-[6-fluoro-5-[4-fluoro-3-[5-[8-hydroxy-2-(3-iodophenyl)-9-(methylamino)nonan-2-yl]-1H-imidazol-2-yl]phenoxy]-1H-indol-4-yl]acetic acid (CID 171079369) is 2-[6-fluoro-5-[4-fluoro-3-[5-[8-hydroxy-2-(3-iodophenyl)-9-(methylamino)nonan-2-yl]-1H-imidazol-2-yl]phenoxy]-1H-indol-4-yl]acetic acid.

What is the SMILES notation for 2-[6-fluoro-5-[4-fluoro-3-[5-[8-hydroxy-2-(3-iodophenyl)-9-(methylamino)nonan-2-yl]-1H-imidazol-2-yl]phenoxy]-1H-indol-4-yl]acetic acid?

The canonical SMILES for 2-[6-fluoro-5-[4-fluoro-3-[5-[8-hydroxy-2-(3-iodophenyl)-9-(methylamino)nonan-2-yl]-1H-imidazol-2-yl]phenoxy]-1H-indol-4-yl]acetic acid is CNCC(O)CCCCCC(C)(c1cccc(I)c1)c1cnc(-c2cc(Oc3c(F)cc4[nH]ccc4c3CC(=O)O)ccc2F)[nH]1.

What is the InChIKey of 2-[6-fluoro-5-[4-fluoro-3-[5-[8-hydroxy-2-(3-iodophenyl)-9-(methylamino)nonan-2-yl]-1H-imidazol-2-yl]phenoxy]-1H-indol-4-yl]acetic acid?

The InChIKey is LJOZKCMWWCDARY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37F2IN4O4/c1-35(21-7-6-8-22(38)15-21,13-5-3-4-9-23(43)19-39-2)31-20-41-34(42-31)27-16-24(10-11-28(27)36)46-33-26(17-32(44)45)25-12-14-40-30(25)18-29(33)37/h6-8,10-12,14-16,18,20,23,39-40,43H,3-5,9,13,17,19H2,1-2H3,(H,41,42)(H,44,45).

What are the key properties of 2-[6-fluoro-5-[4-fluoro-3-[5-[8-hydroxy-2-(3-iodophenyl)-9-(methylamino)nonan-2-yl]-1H-imidazol-2-yl]phenoxy]-1H-indol-4-yl]acetic acid?

2-[6-fluoro-5-[4-fluoro-3-[5-[8-hydroxy-2-(3-iodophenyl)-9-(methylamino)nonan-2-yl]-1H-imidazol-2-yl]phenoxy]-1H-indol-4-yl]acetic acid has a molecular weight of 742.61 g/mol, XLogP of 7.70, 15 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-fluoro-5-[4-fluoro-3-[5-[8-hydroxy-2-(3-iodophenyl)-9-(methylamino)nonan-2-yl]-1H-imidazol-2-yl]phenoxy]-1H-indol-4-yl]acetic acid is sourced from PubChem (CID 171079369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).