2-[(3E)-6-fluoro-3-[(2-phenylpyrimidin-5-yl)methylidene]inden-1-yl]acetic acid

C22H15FN2O2 — CID 70690717

IUPAC2-[(3E)-6-fluoro-3-[(2-phenylpyrimidin-5-yl)methylidene]inden-1-yl]acetic acid
SMILESO=C(O)CC1=C/C(=C\c2cnc(-c3ccccc3)nc2)c2ccc(F)cc21
InChIInChI=1S/C22H15FN2O2/c23-18-6-7-19-16(9-17(10-21(26)27)20(19)11-18)8-14-12-24-22(25-13-14)15-4-2-1-3-5-15/h1-9,11-13H,10H2,(H,26,27)/b16-8+
InChIKeyPSYLLWIJLNWNNE-LZYBPNLTSA-N
MW358.37 g/mol
LogP4.70
Rot. Bonds4

About 2-[(3E)-6-fluoro-3-[(2-phenylpyrimidin-5-yl)methylidene]inden-1-yl]acetic acid

2-[(3E)-6-fluoro-3-[(2-phenylpyrimidin-5-yl)methylidene]inden-1-yl]acetic acid (PubChem CID 70690717) has the molecular formula C22H15FN2O2 and a molecular weight of 358.37 g/mol. Its IUPAC name is 2-[(3E)-6-fluoro-3-[(2-phenylpyrimidin-5-yl)methylidene]inden-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3E)-6-fluoro-3-[(2-phenylpyrimidin-5-yl)methylidene]inden-1-yl]acetic acid
PubChem CID70690717
Molecular FormulaC22H15FN2O2
Molecular Weight358.37 g/mol
Exact Mass358.11
IUPAC Name2-[(3E)-6-fluoro-3-[(2-phenylpyrimidin-5-yl)methylidene]inden-1-yl]acetic acid
SMILESO=C(O)CC1=C/C(=C\c2cnc(-c3ccccc3)nc2)c2ccc(F)cc21
InChIInChI=1S/C22H15FN2O2/c23-18-6-7-19-16(9-17(10-21(26)27)20(19)11-18)8-14-12-24-22(25-13-14)15-4-2-1-3-5-15/h1-9,11-13H,10H2,(H,26,27)/b16-8+
InChIKeyPSYLLWIJLNWNNE-LZYBPNLTSA-N
XLogP4.70
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.37
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(3E)-6-fluoro-3-[(2-phenylpyrimidin-5-yl)methylidene]inden-1-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3E)-6-fluoro-3-[(2-phenylpyrimidin-5-yl)methylidene]inden-1-yl]acetic acid?
The IUPAC name of 2-[(3E)-6-fluoro-3-[(2-phenylpyrimidin-5-yl)methylidene]inden-1-yl]acetic acid (CID 70690717) is 2-[(3E)-6-fluoro-3-[(2-phenylpyrimidin-5-yl)methylidene]inden-1-yl]acetic acid.
What is the SMILES notation for 2-[(3E)-6-fluoro-3-[(2-phenylpyrimidin-5-yl)methylidene]inden-1-yl]acetic acid?
The canonical SMILES for 2-[(3E)-6-fluoro-3-[(2-phenylpyrimidin-5-yl)methylidene]inden-1-yl]acetic acid is O=C(O)CC1=C/C(=C\c2cnc(-c3ccccc3)nc2)c2ccc(F)cc21.
What is the InChIKey of 2-[(3E)-6-fluoro-3-[(2-phenylpyrimidin-5-yl)methylidene]inden-1-yl]acetic acid?
The InChIKey is PSYLLWIJLNWNNE-LZYBPNLTSA-N. The full InChI is InChI=1S/C22H15FN2O2/c23-18-6-7-19-16(9-17(10-21(26)27)20(19)11-18)8-14-12-24-22(25-13-14)15-4-2-1-3-5-15/h1-9,11-13H,10H2,(H,26,27)/b16-8+.
What are the key properties of 2-[(3E)-6-fluoro-3-[(2-phenylpyrimidin-5-yl)methylidene]inden-1-yl]acetic acid?
2-[(3E)-6-fluoro-3-[(2-phenylpyrimidin-5-yl)methylidene]inden-1-yl]acetic acid has a molecular weight of 358.37 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E)-6-fluoro-3-[(2-phenylpyrimidin-5-yl)methylidene]inden-1-yl]acetic acid is sourced from PubChem (CID 70690717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).