4-[5-fluoro-2-[[(E)-3-(1-heptan-4-ylindol-5-yl)but-2-enoyl]amino]phenoxy]butanoic acid

C29H35FN2O4 — CID 67753823

About 4-[5-fluoro-2-[[(E)-3-(1-heptan-4-ylindol-5-yl)but-2-enoyl]amino]phenoxy]butanoic acid

4-[5-fluoro-2-[[(E)-3-(1-heptan-4-ylindol-5-yl)but-2-enoyl]amino]phenoxy]butanoic acid (PubChem CID 67753823) has the molecular formula C29H35FN2O4 and a molecular weight of 494.61 g/mol. Its IUPAC name is 4-[5-fluoro-2-[[(E)-3-(1-heptan-4-ylindol-5-yl)but-2-enoyl]amino]phenoxy]butanoic acid.

Molecular Properties

• Compound Name: 4-[5-fluoro-2-[[(E)-3-(1-heptan-4-ylindol-5-yl)but-2-enoyl]amino]phenoxy]butanoic acid
• PubChem CID: 67753823
• Molecular Formula: C29H35FN2O4
• Molecular Weight: 494.61 g/mol
• Exact Mass: 494.26
• IUPAC Name: 4-[5-fluoro-2-[[(E)-3-(1-heptan-4-ylindol-5-yl)but-2-enoyl]amino]phenoxy]butanoic acid
• SMILES: CCCC(CCC)n1ccc2cc(/C(C)=C/C(=O)Nc3ccc(F)cc3OCCCC(=O)O)ccc21
• InChI: InChI=1S/C29H35FN2O4/c1-4-7-24(8-5-2)32-15-14-22-18-21(10-13-26(22)32)20(3)17-28(33)31-25-12-11-23(30)19-27(25)36-16-6-9-29(34)35/h10-15,17-19,24H,4-9,16H2,1-3H3,(H,31,33)(H,34,35)/b20-17+
• InChIKey: HVZOGSOFYVBKBB-LVZFUZTISA-N
• XLogP: 7.21
• TPSA: 80.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.61
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-fluoro-2-[[(E)-3-(1-heptan-4-ylindol-5-yl)but-2-enoyl]amino]phenoxy]butanoic acid?

The IUPAC name of 4-[5-fluoro-2-[[(E)-3-(1-heptan-4-ylindol-5-yl)but-2-enoyl]amino]phenoxy]butanoic acid (CID 67753823) is 4-[5-fluoro-2-[[(E)-3-(1-heptan-4-ylindol-5-yl)but-2-enoyl]amino]phenoxy]butanoic acid.

What is the SMILES notation for 4-[5-fluoro-2-[[(E)-3-(1-heptan-4-ylindol-5-yl)but-2-enoyl]amino]phenoxy]butanoic acid?

The canonical SMILES for 4-[5-fluoro-2-[[(E)-3-(1-heptan-4-ylindol-5-yl)but-2-enoyl]amino]phenoxy]butanoic acid is CCCC(CCC)n1ccc2cc(/C(C)=C/C(=O)Nc3ccc(F)cc3OCCCC(=O)O)ccc21.

What is the InChIKey of 4-[5-fluoro-2-[[(E)-3-(1-heptan-4-ylindol-5-yl)but-2-enoyl]amino]phenoxy]butanoic acid?

The InChIKey is HVZOGSOFYVBKBB-LVZFUZTISA-N. The full InChI is InChI=1S/C29H35FN2O4/c1-4-7-24(8-5-2)32-15-14-22-18-21(10-13-26(22)32)20(3)17-28(33)31-25-12-11-23(30)19-27(25)36-16-6-9-29(34)35/h10-15,17-19,24H,4-9,16H2,1-3H3,(H,31,33)(H,34,35)/b20-17+.

What are the key properties of 4-[5-fluoro-2-[[(E)-3-(1-heptan-4-ylindol-5-yl)but-2-enoyl]amino]phenoxy]butanoic acid?

4-[5-fluoro-2-[[(E)-3-(1-heptan-4-ylindol-5-yl)but-2-enoyl]amino]phenoxy]butanoic acid has a molecular weight of 494.61 g/mol, XLogP of 7.21, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-fluoro-2-[[(E)-3-(1-heptan-4-ylindol-5-yl)but-2-enoyl]amino]phenoxy]butanoic acid is sourced from PubChem (CID 67753823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).