2-[5-[3-[4-(4-fluorobenzoyl)phenoxy]propoxy]indol-1-yl]acetic acid

C26H22FNO5 — CID 11775225

IUPAC2-[5-[3-[4-(4-fluorobenzoyl)phenoxy]propoxy]indol-1-yl]acetic acid
SMILESO=C(O)Cn1ccc2cc(OCCCOc3ccc(C(=O)c4ccc(F)cc4)cc3)ccc21
InChIInChI=1S/C26H22FNO5/c27-21-6-2-18(3-7-21)26(31)19-4-8-22(9-5-19)32-14-1-15-33-23-10-11-24-20(16-23)12-13-28(24)17-25(29)30/h2-13,16H,1,14-15,17H2,(H,29,30)
InChIKeyKAFMYLUZZVTZNM-UHFFFAOYSA-N
MW447.46 g/mol
LogP4.94
Rot. Bonds10

About 2-[5-[3-[4-(4-fluorobenzoyl)phenoxy]propoxy]indol-1-yl]acetic acid

2-[5-[3-[4-(4-fluorobenzoyl)phenoxy]propoxy]indol-1-yl]acetic acid (PubChem CID 11775225) has the molecular formula C26H22FNO5 and a molecular weight of 447.46 g/mol. Its IUPAC name is 2-[5-[3-[4-(4-fluorobenzoyl)phenoxy]propoxy]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[3-[4-(4-fluorobenzoyl)phenoxy]propoxy]indol-1-yl]acetic acid
PubChem CID11775225
Molecular FormulaC26H22FNO5
Molecular Weight447.46 g/mol
Exact Mass447.15
IUPAC Name2-[5-[3-[4-(4-fluorobenzoyl)phenoxy]propoxy]indol-1-yl]acetic acid
SMILESO=C(O)Cn1ccc2cc(OCCCOc3ccc(C(=O)c4ccc(F)cc4)cc3)ccc21
InChIInChI=1S/C26H22FNO5/c27-21-6-2-18(3-7-21)26(31)19-4-8-22(9-5-19)32-14-1-15-33-23-10-11-24-20(16-23)12-13-28(24)17-25(29)30/h2-13,16H,1,14-15,17H2,(H,29,30)
InChIKeyKAFMYLUZZVTZNM-UHFFFAOYSA-N
XLogP4.94
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.46
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-[4-(4-fluorobenzoyl)phenoxy]propoxy]indol-1-yl]acetic acid?
The IUPAC name of 2-[5-[3-[4-(4-fluorobenzoyl)phenoxy]propoxy]indol-1-yl]acetic acid (CID 11775225) is 2-[5-[3-[4-(4-fluorobenzoyl)phenoxy]propoxy]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-[3-[4-(4-fluorobenzoyl)phenoxy]propoxy]indol-1-yl]acetic acid?
The canonical SMILES for 2-[5-[3-[4-(4-fluorobenzoyl)phenoxy]propoxy]indol-1-yl]acetic acid is O=C(O)Cn1ccc2cc(OCCCOc3ccc(C(=O)c4ccc(F)cc4)cc3)ccc21.
What is the InChIKey of 2-[5-[3-[4-(4-fluorobenzoyl)phenoxy]propoxy]indol-1-yl]acetic acid?
The InChIKey is KAFMYLUZZVTZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FNO5/c27-21-6-2-18(3-7-21)26(31)19-4-8-22(9-5-19)32-14-1-15-33-23-10-11-24-20(16-23)12-13-28(24)17-25(29)30/h2-13,16H,1,14-15,17H2,(H,29,30).
What are the key properties of 2-[5-[3-[4-(4-fluorobenzoyl)phenoxy]propoxy]indol-1-yl]acetic acid?
2-[5-[3-[4-(4-fluorobenzoyl)phenoxy]propoxy]indol-1-yl]acetic acid has a molecular weight of 447.46 g/mol, XLogP of 4.94, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-[4-(4-fluorobenzoyl)phenoxy]propoxy]indol-1-yl]acetic acid is sourced from PubChem (CID 11775225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).