2-[(3E)-6-fluoro-3-[(4-methyl-2-phenylpyrimidin-5-yl)methylidene]inden-1-yl]acetic acid

C23H17FN2O2 — CID 70688648

IUPAC2-[(3E)-6-fluoro-3-[(4-methyl-2-phenylpyrimidin-5-yl)methylidene]inden-1-yl]acetic acid
SMILESCc1nc(-c2ccccc2)ncc1/C=C1\C=C(CC(=O)O)c2cc(F)ccc21
InChIInChI=1S/C23H17FN2O2/c1-14-18(13-25-23(26-14)15-5-3-2-4-6-15)10-16-9-17(11-22(27)28)21-12-19(24)7-8-20(16)21/h2-10,12-13H,11H2,1H3,(H,27,28)/b16-10+
InChIKeyRAZILBRKIUDMIX-MHWRWJLKSA-N
MW372.40 g/mol
LogP5.00
Rot. Bonds4

About 2-[(3E)-6-fluoro-3-[(4-methyl-2-phenylpyrimidin-5-yl)methylidene]inden-1-yl]acetic acid

2-[(3E)-6-fluoro-3-[(4-methyl-2-phenylpyrimidin-5-yl)methylidene]inden-1-yl]acetic acid (PubChem CID 70688648) has the molecular formula C23H17FN2O2 and a molecular weight of 372.40 g/mol. Its IUPAC name is 2-[(3E)-6-fluoro-3-[(4-methyl-2-phenylpyrimidin-5-yl)methylidene]inden-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3E)-6-fluoro-3-[(4-methyl-2-phenylpyrimidin-5-yl)methylidene]inden-1-yl]acetic acid
PubChem CID70688648
Molecular FormulaC23H17FN2O2
Molecular Weight372.40 g/mol
Exact Mass372.13
IUPAC Name2-[(3E)-6-fluoro-3-[(4-methyl-2-phenylpyrimidin-5-yl)methylidene]inden-1-yl]acetic acid
SMILESCc1nc(-c2ccccc2)ncc1/C=C1\C=C(CC(=O)O)c2cc(F)ccc21
InChIInChI=1S/C23H17FN2O2/c1-14-18(13-25-23(26-14)15-5-3-2-4-6-15)10-16-9-17(11-22(27)28)21-12-19(24)7-8-20(16)21/h2-10,12-13H,11H2,1H3,(H,27,28)/b16-10+
InChIKeyRAZILBRKIUDMIX-MHWRWJLKSA-N
XLogP5.00
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.40
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(3E)-6-fluoro-3-[(4-methyl-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-[(4-methyl-2-phenylpyrimidin-5-yl)methylidene]inden-1-yl]acetic acid?
The IUPAC name of 2-[(3E)-6-fluoro-3-[(4-methyl-2-phenylpyrimidin-5-yl)methylidene]inden-1-yl]acetic acid (CID 70688648) is 2-[(3E)-6-fluoro-3-[(4-methyl-2-phenylpyrimidin-5-yl)methylidene]inden-1-yl]acetic acid.
What is the SMILES notation for 2-[(3E)-6-fluoro-3-[(4-methyl-2-phenylpyrimidin-5-yl)methylidene]inden-1-yl]acetic acid?
The canonical SMILES for 2-[(3E)-6-fluoro-3-[(4-methyl-2-phenylpyrimidin-5-yl)methylidene]inden-1-yl]acetic acid is Cc1nc(-c2ccccc2)ncc1/C=C1\C=C(CC(=O)O)c2cc(F)ccc21.
What is the InChIKey of 2-[(3E)-6-fluoro-3-[(4-methyl-2-phenylpyrimidin-5-yl)methylidene]inden-1-yl]acetic acid?
The InChIKey is RAZILBRKIUDMIX-MHWRWJLKSA-N. The full InChI is InChI=1S/C23H17FN2O2/c1-14-18(13-25-23(26-14)15-5-3-2-4-6-15)10-16-9-17(11-22(27)28)21-12-19(24)7-8-20(16)21/h2-10,12-13H,11H2,1H3,(H,27,28)/b16-10+.
What are the key properties of 2-[(3E)-6-fluoro-3-[(4-methyl-2-phenylpyrimidin-5-yl)methylidene]inden-1-yl]acetic acid?
2-[(3E)-6-fluoro-3-[(4-methyl-2-phenylpyrimidin-5-yl)methylidene]inden-1-yl]acetic acid has a molecular weight of 372.40 g/mol, XLogP of 5.00, 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-[(4-methyl-2-phenylpyrimidin-5-yl)methylidene]inden-1-yl]acetic acid is sourced from PubChem (CID 70688648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).