N-[3-[2-[(4E)-4-[cyano(phenyl)methylidene]-2-methylpiperidin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]acetamide

C26H23FN4O3 — CID 56836213

IUPACN-[3-[2-[(4E)-4-[cyano(phenyl)methylidene]-2-methylpiperidin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]acetamide
SMILESCC(=O)Nc1ccc(F)c2c(C(=O)C(=O)N3CC/C(=C(\C#N)c4ccccc4)CC3C)c[nH]c12
InChIInChI=1S/C26H23FN4O3/c1-15-12-18(19(13-28)17-6-4-3-5-7-17)10-11-31(15)26(34)25(33)20-14-29-24-22(30-16(2)32)9-8-21(27)23(20)24/h3-9,14-15,29H,10-12H2,1-2H3,(H,30,32)/b19-18-
InChIKeyJVUROBZZSMRZDD-HNENSFHCSA-N
MW458.49 g/mol
LogP4.44
Rot. Bonds4

About N-[3-[2-[(4E)-4-[cyano(phenyl)methylidene]-2-methylpiperidin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]acetamide

N-[3-[2-[(4E)-4-[cyano(phenyl)methylidene]-2-methylpiperidin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]acetamide (PubChem CID 56836213) has the molecular formula C26H23FN4O3 and a molecular weight of 458.49 g/mol. Its IUPAC name is N-[3-[2-[(4E)-4-[cyano(phenyl)methylidene]-2-methylpiperidin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]acetamide.

Molecular Properties

Compound NameN-[3-[2-[(4E)-4-[cyano(phenyl)methylidene]-2-methylpiperidin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]acetamide
PubChem CID56836213
Molecular FormulaC26H23FN4O3
Molecular Weight458.49 g/mol
Exact Mass458.18
IUPAC NameN-[3-[2-[(4E)-4-[cyano(phenyl)methylidene]-2-methylpiperidin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]acetamide
SMILESCC(=O)Nc1ccc(F)c2c(C(=O)C(=O)N3CC/C(=C(\C#N)c4ccccc4)CC3C)c[nH]c12
InChIInChI=1S/C26H23FN4O3/c1-15-12-18(19(13-28)17-6-4-3-5-7-17)10-11-31(15)26(34)25(33)20-14-29-24-22(30-16(2)32)9-8-21(27)23(20)24/h3-9,14-15,29H,10-12H2,1-2H3,(H,30,32)/b19-18-
InChIKeyJVUROBZZSMRZDD-HNENSFHCSA-N
XLogP4.44
TPSA106.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(4E)-4-[cyano(phenyl)methylidene]-2-methylpiperidin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]acetamide?
The IUPAC name of N-[3-[2-[(4E)-4-[cyano(phenyl)methylidene]-2-methylpiperidin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]acetamide (CID 56836213) is N-[3-[2-[(4E)-4-[cyano(phenyl)methylidene]-2-methylpiperidin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]acetamide.
What is the SMILES notation for N-[3-[2-[(4E)-4-[cyano(phenyl)methylidene]-2-methylpiperidin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]acetamide?
The canonical SMILES for N-[3-[2-[(4E)-4-[cyano(phenyl)methylidene]-2-methylpiperidin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]acetamide is CC(=O)Nc1ccc(F)c2c(C(=O)C(=O)N3CC/C(=C(\C#N)c4ccccc4)CC3C)c[nH]c12.
What is the InChIKey of N-[3-[2-[(4E)-4-[cyano(phenyl)methylidene]-2-methylpiperidin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]acetamide?
The InChIKey is JVUROBZZSMRZDD-HNENSFHCSA-N. The full InChI is InChI=1S/C26H23FN4O3/c1-15-12-18(19(13-28)17-6-4-3-5-7-17)10-11-31(15)26(34)25(33)20-14-29-24-22(30-16(2)32)9-8-21(27)23(20)24/h3-9,14-15,29H,10-12H2,1-2H3,(H,30,32)/b19-18-.
What are the key properties of N-[3-[2-[(4E)-4-[cyano(phenyl)methylidene]-2-methylpiperidin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]acetamide?
N-[3-[2-[(4E)-4-[cyano(phenyl)methylidene]-2-methylpiperidin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]acetamide has a molecular weight of 458.49 g/mol, XLogP of 4.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[(4E)-4-[cyano(phenyl)methylidene]-2-methylpiperidin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]acetamide is sourced from PubChem (CID 56836213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).