3-[3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]indol-5-yl]propanoic acid

C25H21F3N2O2 — CID 59317932

IUPAC3-[3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]indol-5-yl]propanoic acid
SMILESO=C(O)CCc1ccc2c(c1)c(CCc1ccccc1)cn2-c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C25H21F3N2O2/c26-25(27,28)20-10-12-23(29-15-20)30-16-19(9-6-17-4-2-1-3-5-17)21-14-18(7-11-22(21)30)8-13-24(31)32/h1-5,7,10-12,14-16H,6,8-9,13H2,(H,31,32)
InChIKeyXQPXKFDRAHTEIG-UHFFFAOYSA-N
MW438.45 g/mol
LogP5.85
Rot. Bonds7

About 3-[3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]indol-5-yl]propanoic acid

3-[3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]indol-5-yl]propanoic acid (PubChem CID 59317932) has the molecular formula C25H21F3N2O2 and a molecular weight of 438.45 g/mol. Its IUPAC name is 3-[3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]indol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]indol-5-yl]propanoic acid
PubChem CID59317932
Molecular FormulaC25H21F3N2O2
Molecular Weight438.45 g/mol
Exact Mass438.16
IUPAC Name3-[3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]indol-5-yl]propanoic acid
SMILESO=C(O)CCc1ccc2c(c1)c(CCc1ccccc1)cn2-c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C25H21F3N2O2/c26-25(27,28)20-10-12-23(29-15-20)30-16-19(9-6-17-4-2-1-3-5-17)21-14-18(7-11-22(21)30)8-13-24(31)32/h1-5,7,10-12,14-16H,6,8-9,13H2,(H,31,32)
InChIKeyXQPXKFDRAHTEIG-UHFFFAOYSA-N
XLogP5.85
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.45
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]indol-5-yl]propanoic acid?
The IUPAC name of 3-[3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]indol-5-yl]propanoic acid (CID 59317932) is 3-[3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]indol-5-yl]propanoic acid.
What is the SMILES notation for 3-[3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]indol-5-yl]propanoic acid?
The canonical SMILES for 3-[3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]indol-5-yl]propanoic acid is O=C(O)CCc1ccc2c(c1)c(CCc1ccccc1)cn2-c1ccc(C(F)(F)F)cn1.
What is the InChIKey of 3-[3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]indol-5-yl]propanoic acid?
The InChIKey is XQPXKFDRAHTEIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N2O2/c26-25(27,28)20-10-12-23(29-15-20)30-16-19(9-6-17-4-2-1-3-5-17)21-14-18(7-11-22(21)30)8-13-24(31)32/h1-5,7,10-12,14-16H,6,8-9,13H2,(H,31,32).
What are the key properties of 3-[3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]indol-5-yl]propanoic acid?
3-[3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]indol-5-yl]propanoic acid has a molecular weight of 438.45 g/mol, XLogP of 5.85, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]indol-5-yl]propanoic acid is sourced from PubChem (CID 59317932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).