2-[6-[3-[4-(4-fluorobenzoyl)phenoxy]propoxy]indol-1-yl]acetic acid

C26H22FNO5 — CID 11640895

IUPAC2-[6-[3-[4-(4-fluorobenzoyl)phenoxy]propoxy]indol-1-yl]acetic acid
SMILESO=C(O)Cn1ccc2ccc(OCCCOc3ccc(C(=O)c4ccc(F)cc4)cc3)cc21
InChIInChI=1S/C26H22FNO5/c27-21-7-2-19(3-8-21)26(31)20-5-9-22(10-6-20)32-14-1-15-33-23-11-4-18-12-13-28(17-25(29)30)24(18)16-23/h2-13,16H,1,14-15,17H2,(H,29,30)
InChIKeyARANAEFVKLANAH-UHFFFAOYSA-N
MW447.46 g/mol
LogP4.94
Rot. Bonds10

About 2-[6-[3-[4-(4-fluorobenzoyl)phenoxy]propoxy]indol-1-yl]acetic acid

2-[6-[3-[4-(4-fluorobenzoyl)phenoxy]propoxy]indol-1-yl]acetic acid (PubChem CID 11640895) has the molecular formula C26H22FNO5 and a molecular weight of 447.46 g/mol. Its IUPAC name is 2-[6-[3-[4-(4-fluorobenzoyl)phenoxy]propoxy]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[3-[4-(4-fluorobenzoyl)phenoxy]propoxy]indol-1-yl]acetic acid
PubChem CID11640895
Molecular FormulaC26H22FNO5
Molecular Weight447.46 g/mol
Exact Mass447.15
IUPAC Name2-[6-[3-[4-(4-fluorobenzoyl)phenoxy]propoxy]indol-1-yl]acetic acid
SMILESO=C(O)Cn1ccc2ccc(OCCCOc3ccc(C(=O)c4ccc(F)cc4)cc3)cc21
InChIInChI=1S/C26H22FNO5/c27-21-7-2-19(3-8-21)26(31)20-5-9-22(10-6-20)32-14-1-15-33-23-11-4-18-12-13-28(17-25(29)30)24(18)16-23/h2-13,16H,1,14-15,17H2,(H,29,30)
InChIKeyARANAEFVKLANAH-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-[6-[3-[4-(4-fluorobenzoyl)phenoxy]propoxy]indol-1-yl]acetic acid?
The IUPAC name of 2-[6-[3-[4-(4-fluorobenzoyl)phenoxy]propoxy]indol-1-yl]acetic acid (CID 11640895) is 2-[6-[3-[4-(4-fluorobenzoyl)phenoxy]propoxy]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[6-[3-[4-(4-fluorobenzoyl)phenoxy]propoxy]indol-1-yl]acetic acid?
The canonical SMILES for 2-[6-[3-[4-(4-fluorobenzoyl)phenoxy]propoxy]indol-1-yl]acetic acid is O=C(O)Cn1ccc2ccc(OCCCOc3ccc(C(=O)c4ccc(F)cc4)cc3)cc21.
What is the InChIKey of 2-[6-[3-[4-(4-fluorobenzoyl)phenoxy]propoxy]indol-1-yl]acetic acid?
The InChIKey is ARANAEFVKLANAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FNO5/c27-21-7-2-19(3-8-21)26(31)20-5-9-22(10-6-20)32-14-1-15-33-23-11-4-18-12-13-28(17-25(29)30)24(18)16-23/h2-13,16H,1,14-15,17H2,(H,29,30).
What are the key properties of 2-[6-[3-[4-(4-fluorobenzoyl)phenoxy]propoxy]indol-1-yl]acetic acid?
2-[6-[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-[6-[3-[4-(4-fluorobenzoyl)phenoxy]propoxy]indol-1-yl]acetic acid is sourced from PubChem (CID 11640895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).