2-[1-[3-[4-(4-fluorobenzoyl)-2-propylphenoxy]propyl]indol-5-yl]oxy-2-methylpropanoic acid

C31H32FNO5 — CID 11203145

IUPAC2-[1-[3-[4-(4-fluorobenzoyl)-2-propylphenoxy]propyl]indol-5-yl]oxy-2-methylpropanoic acid
SMILESCCCc1cc(C(=O)c2ccc(F)cc2)ccc1OCCCn1ccc2cc(OC(C)(C)C(=O)O)ccc21
InChIInChI=1S/C31H32FNO5/c1-4-6-23-19-24(29(34)21-7-10-25(32)11-8-21)9-14-28(23)37-18-5-16-33-17-15-22-20-26(12-13-27(22)33)38-31(2,3)30(35)36/h7-15,17,19-20H,4-6,16,18H2,1-3H3,(H,35,36)
InChIKeySLFUBDNHUUYAGD-UHFFFAOYSA-N
MW517.60 g/mol
LogP6.68
Rot. Bonds12

About 2-[1-[3-[4-(4-fluorobenzoyl)-2-propylphenoxy]propyl]indol-5-yl]oxy-2-methylpropanoic acid

2-[1-[3-[4-(4-fluorobenzoyl)-2-propylphenoxy]propyl]indol-5-yl]oxy-2-methylpropanoic acid (PubChem CID 11203145) has the molecular formula C31H32FNO5 and a molecular weight of 517.60 g/mol. Its IUPAC name is 2-[1-[3-[4-(4-fluorobenzoyl)-2-propylphenoxy]propyl]indol-5-yl]oxy-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[1-[3-[4-(4-fluorobenzoyl)-2-propylphenoxy]propyl]indol-5-yl]oxy-2-methylpropanoic acid
PubChem CID11203145
Molecular FormulaC31H32FNO5
Molecular Weight517.60 g/mol
Exact Mass517.23
IUPAC Name2-[1-[3-[4-(4-fluorobenzoyl)-2-propylphenoxy]propyl]indol-5-yl]oxy-2-methylpropanoic acid
SMILESCCCc1cc(C(=O)c2ccc(F)cc2)ccc1OCCCn1ccc2cc(OC(C)(C)C(=O)O)ccc21
InChIInChI=1S/C31H32FNO5/c1-4-6-23-19-24(29(34)21-7-10-25(32)11-8-21)9-14-28(23)37-18-5-16-33-17-15-22-20-26(12-13-27(22)33)38-31(2,3)30(35)36/h7-15,17,19-20H,4-6,16,18H2,1-3H3,(H,35,36)
InChIKeySLFUBDNHUUYAGD-UHFFFAOYSA-N
XLogP6.68
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.60
LogP ≤ 56.68
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-[1-[3-[4-(4-fluorobenzoyl)-2-propylphenoxy]propyl]indol-5-yl]oxy-2-methylpropanoic acid?
The IUPAC name of 2-[1-[3-[4-(4-fluorobenzoyl)-2-propylphenoxy]propyl]indol-5-yl]oxy-2-methylpropanoic acid (CID 11203145) is 2-[1-[3-[4-(4-fluorobenzoyl)-2-propylphenoxy]propyl]indol-5-yl]oxy-2-methylpropanoic acid.
What is the SMILES notation for 2-[1-[3-[4-(4-fluorobenzoyl)-2-propylphenoxy]propyl]indol-5-yl]oxy-2-methylpropanoic acid?
The canonical SMILES for 2-[1-[3-[4-(4-fluorobenzoyl)-2-propylphenoxy]propyl]indol-5-yl]oxy-2-methylpropanoic acid is CCCc1cc(C(=O)c2ccc(F)cc2)ccc1OCCCn1ccc2cc(OC(C)(C)C(=O)O)ccc21.
What is the InChIKey of 2-[1-[3-[4-(4-fluorobenzoyl)-2-propylphenoxy]propyl]indol-5-yl]oxy-2-methylpropanoic acid?
The InChIKey is SLFUBDNHUUYAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FNO5/c1-4-6-23-19-24(29(34)21-7-10-25(32)11-8-21)9-14-28(23)37-18-5-16-33-17-15-22-20-26(12-13-27(22)33)38-31(2,3)30(35)36/h7-15,17,19-20H,4-6,16,18H2,1-3H3,(H,35,36).
What are the key properties of 2-[1-[3-[4-(4-fluorobenzoyl)-2-propylphenoxy]propyl]indol-5-yl]oxy-2-methylpropanoic acid?
2-[1-[3-[4-(4-fluorobenzoyl)-2-propylphenoxy]propyl]indol-5-yl]oxy-2-methylpropanoic acid has a molecular weight of 517.60 g/mol, XLogP of 6.68, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-[4-(4-fluorobenzoyl)-2-propylphenoxy]propyl]indol-5-yl]oxy-2-methylpropanoic acid is sourced from PubChem (CID 11203145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).