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

C29H35FN2O4 — CID 67753823

IUPAC4-[5-fluoro-2-[[(E)-3-(1-heptan-4-ylindol-5-yl)but-2-enoyl]amino]phenoxy]butanoic acid
SMILESCCCC(CCC)n1ccc2cc(/C(C)=C/C(=O)Nc3ccc(F)cc3OCCCC(=O)O)ccc21
InChIInChI=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+
InChIKeyHVZOGSOFYVBKBB-LVZFUZTISA-N
MW494.61 g/mol
LogP7.21
Rot. Bonds13

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 Name4-[5-fluoro-2-[[(E)-3-(1-heptan-4-ylindol-5-yl)but-2-enoyl]amino]phenoxy]butanoic acid
PubChem CID67753823
Molecular FormulaC29H35FN2O4
Molecular Weight494.61 g/mol
Exact Mass494.26
IUPAC Name4-[5-fluoro-2-[[(E)-3-(1-heptan-4-ylindol-5-yl)but-2-enoyl]amino]phenoxy]butanoic acid
SMILESCCCC(CCC)n1ccc2cc(/C(C)=C/C(=O)Nc3ccc(F)cc3OCCCC(=O)O)ccc21
InChIInChI=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+
InChIKeyHVZOGSOFYVBKBB-LVZFUZTISA-N
XLogP7.21
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.61
LogP ≤ 57.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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).