2-[(3E)-3-[(2-cyclohexylpyrimidin-5-yl)methylidene]-6-fluoroinden-1-yl]acetic acid

C22H21FN2O2 — CID 70686543

IUPAC2-[(3E)-3-[(2-cyclohexylpyrimidin-5-yl)methylidene]-6-fluoroinden-1-yl]acetic acid
SMILESO=C(O)CC1=C/C(=C\c2cnc(C3CCCCC3)nc2)c2ccc(F)cc21
InChIInChI=1S/C22H21FN2O2/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/h6-9,11-13,15H,1-5,10H2,(H,26,27)/b16-8+
InChIKeyAQMYQDZILSKUMI-LZYBPNLTSA-N
MW364.42 g/mol
LogP5.08
Rot. Bonds4

About 2-[(3E)-3-[(2-cyclohexylpyrimidin-5-yl)methylidene]-6-fluoroinden-1-yl]acetic acid

2-[(3E)-3-[(2-cyclohexylpyrimidin-5-yl)methylidene]-6-fluoroinden-1-yl]acetic acid (PubChem CID 70686543) has the molecular formula C22H21FN2O2 and a molecular weight of 364.42 g/mol. Its IUPAC name is 2-[(3E)-3-[(2-cyclohexylpyrimidin-5-yl)methylidene]-6-fluoroinden-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3E)-3-[(2-cyclohexylpyrimidin-5-yl)methylidene]-6-fluoroinden-1-yl]acetic acid
PubChem CID70686543
Molecular FormulaC22H21FN2O2
Molecular Weight364.42 g/mol
Exact Mass364.16
IUPAC Name2-[(3E)-3-[(2-cyclohexylpyrimidin-5-yl)methylidene]-6-fluoroinden-1-yl]acetic acid
SMILESO=C(O)CC1=C/C(=C\c2cnc(C3CCCCC3)nc2)c2ccc(F)cc21
InChIInChI=1S/C22H21FN2O2/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/h6-9,11-13,15H,1-5,10H2,(H,26,27)/b16-8+
InChIKeyAQMYQDZILSKUMI-LZYBPNLTSA-N
XLogP5.08
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.42
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3E)-3-[(2-cyclohexylpyrimidin-5-yl)methylidene]-6-fluoroinden-1-yl]acetic acid?
The IUPAC name of 2-[(3E)-3-[(2-cyclohexylpyrimidin-5-yl)methylidene]-6-fluoroinden-1-yl]acetic acid (CID 70686543) is 2-[(3E)-3-[(2-cyclohexylpyrimidin-5-yl)methylidene]-6-fluoroinden-1-yl]acetic acid.
What is the SMILES notation for 2-[(3E)-3-[(2-cyclohexylpyrimidin-5-yl)methylidene]-6-fluoroinden-1-yl]acetic acid?
The canonical SMILES for 2-[(3E)-3-[(2-cyclohexylpyrimidin-5-yl)methylidene]-6-fluoroinden-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)-3-[(2-cyclohexylpyrimidin-5-yl)methylidene]-6-fluoroinden-1-yl]acetic acid?
The InChIKey is AQMYQDZILSKUMI-LZYBPNLTSA-N. The full InChI is InChI=1S/C22H21FN2O2/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/h6-9,11-13,15H,1-5,10H2,(H,26,27)/b16-8+.
What are the key properties of 2-[(3E)-3-[(2-cyclohexylpyrimidin-5-yl)methylidene]-6-fluoroinden-1-yl]acetic acid?
2-[(3E)-3-[(2-cyclohexylpyrimidin-5-yl)methylidene]-6-fluoroinden-1-yl]acetic acid has a molecular weight of 364.42 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E)-3-[(2-cyclohexylpyrimidin-5-yl)methylidene]-6-fluoroinden-1-yl]acetic acid is sourced from PubChem (CID 70686543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).