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

C26H22FNO5 — CID 68898562

IUPAC2-[4-[3-[4-(4-fluorobenzoyl)phenoxy]propoxy]-1H-indol-3-yl]acetic acid
SMILESO=C(O)Cc1c[nH]c2cccc(OCCCOc3ccc(C(=O)c4ccc(F)cc4)cc3)c12
InChIInChI=1S/C26H22FNO5/c27-20-9-5-17(6-10-20)26(31)18-7-11-21(12-8-18)32-13-2-14-33-23-4-1-3-22-25(23)19(16-28-22)15-24(29)30/h1,3-12,16,28H,2,13-15H2,(H,29,30)
InChIKeyOYZYUBXHHOEFPU-UHFFFAOYSA-N
MW447.46 g/mol
LogP5.01
Rot. Bonds10

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

2-[4-[3-[4-(4-fluorobenzoyl)phenoxy]propoxy]-1H-indol-3-yl]acetic acid (PubChem CID 68898562) has the molecular formula C26H22FNO5 and a molecular weight of 447.46 g/mol. Its IUPAC name is 2-[4-[3-[4-(4-fluorobenzoyl)phenoxy]propoxy]-1H-indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-[4-(4-fluorobenzoyl)phenoxy]propoxy]-1H-indol-3-yl]acetic acid
PubChem CID68898562
Molecular FormulaC26H22FNO5
Molecular Weight447.46 g/mol
Exact Mass447.15
IUPAC Name2-[4-[3-[4-(4-fluorobenzoyl)phenoxy]propoxy]-1H-indol-3-yl]acetic acid
SMILESO=C(O)Cc1c[nH]c2cccc(OCCCOc3ccc(C(=O)c4ccc(F)cc4)cc3)c12
InChIInChI=1S/C26H22FNO5/c27-20-9-5-17(6-10-20)26(31)18-7-11-21(12-8-18)32-13-2-14-33-23-4-1-3-22-25(23)19(16-28-22)15-24(29)30/h1,3-12,16,28H,2,13-15H2,(H,29,30)
InChIKeyOYZYUBXHHOEFPU-UHFFFAOYSA-N
XLogP5.01
TPSA88.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.46
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-ethoxy-1H-indol-3-yl)acetic acid
CID 45094545
2-(4-benzoyloxy-1H-indol-3-yl)acetic acid
CID 14185779
2-[4-(3-phenoxazin-10-ylpropoxy)-1H-indol-3-yl]acetic acid
CID 68894491
3-(4-fluorophenoxy)propyl 3-(1H-indol-3-yl)propanoate
CID 7169174
9-(4-fluorophenoxy)nonanoic acid
CID 66875133
[4-[8-(4-benzoylphenoxy)octoxy]phenyl]-phenylmethanone
CID 134886756
[4-[3-(2-chlorophenoxy)propoxy]phenyl]-phenylmethanone
CID 141062462
3-[(4-fluorophenoxy)methyl]-1H-indol-4-amine
CID 117171388
4-fluoro-3-[(4-fluorophenoxy)methyl]-1H-indole
CID 117171394
3-[4-[3-[4-(4-fluorobenzoyl)phenoxy]propoxy]-3-methoxyphenyl]-2-methoxypropanoic acid
CID 18443619
N-[4-(4-fluorophenoxy)butyl]-2-(1H-indol-3-yl)acetamide
CID 17405014
2-[4-[2-(2-iodophenoxy)ethoxy]phenyl]acetic acid
CID 63074837

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[4-(4-fluorobenzoyl)phenoxy]propoxy]-1H-indol-3-yl]acetic acid?
The IUPAC name of 2-[4-[3-[4-(4-fluorobenzoyl)phenoxy]propoxy]-1H-indol-3-yl]acetic acid (CID 68898562) is 2-[4-[3-[4-(4-fluorobenzoyl)phenoxy]propoxy]-1H-indol-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[3-[4-(4-fluorobenzoyl)phenoxy]propoxy]-1H-indol-3-yl]acetic acid?
The canonical SMILES for 2-[4-[3-[4-(4-fluorobenzoyl)phenoxy]propoxy]-1H-indol-3-yl]acetic acid is O=C(O)Cc1c[nH]c2cccc(OCCCOc3ccc(C(=O)c4ccc(F)cc4)cc3)c12.
What is the InChIKey of 2-[4-[3-[4-(4-fluorobenzoyl)phenoxy]propoxy]-1H-indol-3-yl]acetic acid?
The InChIKey is OYZYUBXHHOEFPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FNO5/c27-20-9-5-17(6-10-20)26(31)18-7-11-21(12-8-18)32-13-2-14-33-23-4-1-3-22-25(23)19(16-28-22)15-24(29)30/h1,3-12,16,28H,2,13-15H2,(H,29,30).
What are the key properties of 2-[4-[3-[4-(4-fluorobenzoyl)phenoxy]propoxy]-1H-indol-3-yl]acetic acid?
2-[4-[3-[4-(4-fluorobenzoyl)phenoxy]propoxy]-1H-indol-3-yl]acetic acid has a molecular weight of 447.46 g/mol, XLogP of 5.01, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[4-(4-fluorobenzoyl)phenoxy]propoxy]-1H-indol-3-yl]acetic acid is sourced from PubChem (CID 68898562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).