5-[4-[3-[3-(2,2,2-trifluoroacetyl)indol-1-yl]propyl]phenyl]pentylphosphonic acid

C24H27F3NO4P — CID 134823398

IUPAC5-[4-[3-[3-(2,2,2-trifluoroacetyl)indol-1-yl]propyl]phenyl]pentylphosphonic acid
SMILESO=C(c1cn(CCCc2ccc(CCCCCP(=O)(O)O)cc2)c2ccccc12)C(F)(F)F
InChIInChI=1S/C24H27F3NO4P/c25-24(26,27)23(29)21-17-28(22-10-4-3-9-20(21)22)15-6-8-19-13-11-18(12-14-19)7-2-1-5-16-33(30,31)32/h3-4,9-14,17H,1-2,5-8,15-16H2,(H2,30,31,32)
InChIKeyJVEOGAOFYAJGMI-UHFFFAOYSA-N
MW481.45 g/mol
LogP5.91
Rot. Bonds11

About 5-[4-[3-[3-(2,2,2-trifluoroacetyl)indol-1-yl]propyl]phenyl]pentylphosphonic acid

5-[4-[3-[3-(2,2,2-trifluoroacetyl)indol-1-yl]propyl]phenyl]pentylphosphonic acid (PubChem CID 134823398) has the molecular formula C24H27F3NO4P and a molecular weight of 481.45 g/mol. Its IUPAC name is 5-[4-[3-[3-(2,2,2-trifluoroacetyl)indol-1-yl]propyl]phenyl]pentylphosphonic acid.

Molecular Properties

Compound Name5-[4-[3-[3-(2,2,2-trifluoroacetyl)indol-1-yl]propyl]phenyl]pentylphosphonic acid
PubChem CID134823398
Molecular FormulaC24H27F3NO4P
Molecular Weight481.45 g/mol
Exact Mass481.16
IUPAC Name5-[4-[3-[3-(2,2,2-trifluoroacetyl)indol-1-yl]propyl]phenyl]pentylphosphonic acid
SMILESO=C(c1cn(CCCc2ccc(CCCCCP(=O)(O)O)cc2)c2ccccc12)C(F)(F)F
InChIInChI=1S/C24H27F3NO4P/c25-24(26,27)23(29)21-17-28(22-10-4-3-9-20(21)22)15-6-8-19-13-11-18(12-14-19)7-2-1-5-16-33(30,31)32/h3-4,9-14,17H,1-2,5-8,15-16H2,(H2,30,31,32)
InChIKeyJVEOGAOFYAJGMI-UHFFFAOYSA-N
XLogP5.91
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.45
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[3-[3-(2,2,2-trifluoroacetyl)indol-1-yl]propyl]phenyl]pentylphosphonic acid?
The IUPAC name of 5-[4-[3-[3-(2,2,2-trifluoroacetyl)indol-1-yl]propyl]phenyl]pentylphosphonic acid (CID 134823398) is 5-[4-[3-[3-(2,2,2-trifluoroacetyl)indol-1-yl]propyl]phenyl]pentylphosphonic acid.
What is the SMILES notation for 5-[4-[3-[3-(2,2,2-trifluoroacetyl)indol-1-yl]propyl]phenyl]pentylphosphonic acid?
The canonical SMILES for 5-[4-[3-[3-(2,2,2-trifluoroacetyl)indol-1-yl]propyl]phenyl]pentylphosphonic acid is O=C(c1cn(CCCc2ccc(CCCCCP(=O)(O)O)cc2)c2ccccc12)C(F)(F)F.
What is the InChIKey of 5-[4-[3-[3-(2,2,2-trifluoroacetyl)indol-1-yl]propyl]phenyl]pentylphosphonic acid?
The InChIKey is JVEOGAOFYAJGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3NO4P/c25-24(26,27)23(29)21-17-28(22-10-4-3-9-20(21)22)15-6-8-19-13-11-18(12-14-19)7-2-1-5-16-33(30,31)32/h3-4,9-14,17H,1-2,5-8,15-16H2,(H2,30,31,32).
What are the key properties of 5-[4-[3-[3-(2,2,2-trifluoroacetyl)indol-1-yl]propyl]phenyl]pentylphosphonic acid?
5-[4-[3-[3-(2,2,2-trifluoroacetyl)indol-1-yl]propyl]phenyl]pentylphosphonic acid has a molecular weight of 481.45 g/mol, XLogP of 5.91, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[3-[3-(2,2,2-trifluoroacetyl)indol-1-yl]propyl]phenyl]pentylphosphonic acid is sourced from PubChem (CID 134823398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).