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

C27H25FN2O2 — CID 70694892

IUPACethyl 2-[(3E)-6-fluoro-3-[(4-methyl-2-phenylpyrimidin-5-yl)methylidene]inden-1-yl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)C1=C/C(=C\c2cnc(-c3ccccc3)nc2C)c2ccc(F)cc21
InChIInChI=1S/C27H25FN2O2/c1-5-32-26(31)27(3,4)24-14-19(22-12-11-21(28)15-23(22)24)13-20-16-29-25(30-17(20)2)18-9-7-6-8-10-18/h6-16H,5H2,1-4H3/b19-13+
InChIKeyHLAUYNHWXXLYOD-CPNJWEJPSA-N
MW428.51 g/mol
LogP6.12
Rot. Bonds5

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

ethyl 2-[(3E)-6-fluoro-3-[(4-methyl-2-phenylpyrimidin-5-yl)methylidene]inden-1-yl]-2-methylpropanoate (PubChem CID 70694892) has the molecular formula C27H25FN2O2 and a molecular weight of 428.51 g/mol. Its IUPAC name is ethyl 2-[(3E)-6-fluoro-3-[(4-methyl-2-phenylpyrimidin-5-yl)methylidene]inden-1-yl]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[(3E)-6-fluoro-3-[(4-methyl-2-phenylpyrimidin-5-yl)methylidene]inden-1-yl]-2-methylpropanoate
PubChem CID70694892
Molecular FormulaC27H25FN2O2
Molecular Weight428.51 g/mol
Exact Mass428.19
IUPAC Nameethyl 2-[(3E)-6-fluoro-3-[(4-methyl-2-phenylpyrimidin-5-yl)methylidene]inden-1-yl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)C1=C/C(=C\c2cnc(-c3ccccc3)nc2C)c2ccc(F)cc21
InChIInChI=1S/C27H25FN2O2/c1-5-32-26(31)27(3,4)24-14-19(22-12-11-21(28)15-23(22)24)13-20-16-29-25(30-17(20)2)18-9-7-6-8-10-18/h6-16H,5H2,1-4H3/b19-13+
InChIKeyHLAUYNHWXXLYOD-CPNJWEJPSA-N
XLogP6.12
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.51
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3E)-6-fluoro-3-[(4-methyl-2-phenylpyrimidin-5-yl)methylidene]inden-1-yl]-2-methylpropanoate?
The IUPAC name of ethyl 2-[(3E)-6-fluoro-3-[(4-methyl-2-phenylpyrimidin-5-yl)methylidene]inden-1-yl]-2-methylpropanoate (CID 70694892) is ethyl 2-[(3E)-6-fluoro-3-[(4-methyl-2-phenylpyrimidin-5-yl)methylidene]inden-1-yl]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[(3E)-6-fluoro-3-[(4-methyl-2-phenylpyrimidin-5-yl)methylidene]inden-1-yl]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[(3E)-6-fluoro-3-[(4-methyl-2-phenylpyrimidin-5-yl)methylidene]inden-1-yl]-2-methylpropanoate is CCOC(=O)C(C)(C)C1=C/C(=C\c2cnc(-c3ccccc3)nc2C)c2ccc(F)cc21.
What is the InChIKey of ethyl 2-[(3E)-6-fluoro-3-[(4-methyl-2-phenylpyrimidin-5-yl)methylidene]inden-1-yl]-2-methylpropanoate?
The InChIKey is HLAUYNHWXXLYOD-CPNJWEJPSA-N. The full InChI is InChI=1S/C27H25FN2O2/c1-5-32-26(31)27(3,4)24-14-19(22-12-11-21(28)15-23(22)24)13-20-16-29-25(30-17(20)2)18-9-7-6-8-10-18/h6-16H,5H2,1-4H3/b19-13+.
What are the key properties of ethyl 2-[(3E)-6-fluoro-3-[(4-methyl-2-phenylpyrimidin-5-yl)methylidene]inden-1-yl]-2-methylpropanoate?
ethyl 2-[(3E)-6-fluoro-3-[(4-methyl-2-phenylpyrimidin-5-yl)methylidene]inden-1-yl]-2-methylpropanoate has a molecular weight of 428.51 g/mol, XLogP of 6.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3E)-6-fluoro-3-[(4-methyl-2-phenylpyrimidin-5-yl)methylidene]inden-1-yl]-2-methylpropanoate is sourced from PubChem (CID 70694892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).