1-[4-[(E)-1-aminoprop-1-enyl]-5-(2-fluoro-4-iodoanilino)-1-methylpyrrol-2-yl]propan-1-one

C17H19FIN3O — CID 70951235

IUPAC1-[4-[(E)-1-aminoprop-1-enyl]-5-(2-fluoro-4-iodoanilino)-1-methylpyrrol-2-yl]propan-1-one
SMILESC/C=C(/N)c1cc(C(=O)CC)n(C)c1Nc1ccc(I)cc1F
InChIInChI=1S/C17H19FIN3O/c1-4-13(20)11-9-15(16(23)5-2)22(3)17(11)21-14-7-6-10(19)8-12(14)18/h4,6-9,21H,5,20H2,1-3H3/b13-4+
InChIKeyGAUZQEICKPGCPU-YIXHJXPBSA-N
MW427.26 g/mol
LogP4.42
Rot. Bonds5

About 1-[4-[(E)-1-aminoprop-1-enyl]-5-(2-fluoro-4-iodoanilino)-1-methylpyrrol-2-yl]propan-1-one

1-[4-[(E)-1-aminoprop-1-enyl]-5-(2-fluoro-4-iodoanilino)-1-methylpyrrol-2-yl]propan-1-one (PubChem CID 70951235) has the molecular formula C17H19FIN3O and a molecular weight of 427.26 g/mol. Its IUPAC name is 1-[4-[(E)-1-aminoprop-1-enyl]-5-(2-fluoro-4-iodoanilino)-1-methylpyrrol-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[(E)-1-aminoprop-1-enyl]-5-(2-fluoro-4-iodoanilino)-1-methylpyrrol-2-yl]propan-1-one
PubChem CID70951235
Molecular FormulaC17H19FIN3O
Molecular Weight427.26 g/mol
Exact Mass427.06
IUPAC Name1-[4-[(E)-1-aminoprop-1-enyl]-5-(2-fluoro-4-iodoanilino)-1-methylpyrrol-2-yl]propan-1-one
SMILESC/C=C(/N)c1cc(C(=O)CC)n(C)c1Nc1ccc(I)cc1F
InChIInChI=1S/C17H19FIN3O/c1-4-13(20)11-9-15(16(23)5-2)22(3)17(11)21-14-7-6-10(19)8-12(14)18/h4,6-9,21H,5,20H2,1-3H3/b13-4+
InChIKeyGAUZQEICKPGCPU-YIXHJXPBSA-N
XLogP4.42
TPSA60.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.26
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-1-aminoprop-1-enyl]-5-(2-fluoro-4-iodoanilino)-1-methylpyrrol-2-yl]propan-1-one?
The IUPAC name of 1-[4-[(E)-1-aminoprop-1-enyl]-5-(2-fluoro-4-iodoanilino)-1-methylpyrrol-2-yl]propan-1-one (CID 70951235) is 1-[4-[(E)-1-aminoprop-1-enyl]-5-(2-fluoro-4-iodoanilino)-1-methylpyrrol-2-yl]propan-1-one.
What is the SMILES notation for 1-[4-[(E)-1-aminoprop-1-enyl]-5-(2-fluoro-4-iodoanilino)-1-methylpyrrol-2-yl]propan-1-one?
The canonical SMILES for 1-[4-[(E)-1-aminoprop-1-enyl]-5-(2-fluoro-4-iodoanilino)-1-methylpyrrol-2-yl]propan-1-one is C/C=C(/N)c1cc(C(=O)CC)n(C)c1Nc1ccc(I)cc1F.
What is the InChIKey of 1-[4-[(E)-1-aminoprop-1-enyl]-5-(2-fluoro-4-iodoanilino)-1-methylpyrrol-2-yl]propan-1-one?
The InChIKey is GAUZQEICKPGCPU-YIXHJXPBSA-N. The full InChI is InChI=1S/C17H19FIN3O/c1-4-13(20)11-9-15(16(23)5-2)22(3)17(11)21-14-7-6-10(19)8-12(14)18/h4,6-9,21H,5,20H2,1-3H3/b13-4+.
What are the key properties of 1-[4-[(E)-1-aminoprop-1-enyl]-5-(2-fluoro-4-iodoanilino)-1-methylpyrrol-2-yl]propan-1-one?
1-[4-[(E)-1-aminoprop-1-enyl]-5-(2-fluoro-4-iodoanilino)-1-methylpyrrol-2-yl]propan-1-one has a molecular weight of 427.26 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(E)-1-aminoprop-1-enyl]-5-(2-fluoro-4-iodoanilino)-1-methylpyrrol-2-yl]propan-1-one is sourced from PubChem (CID 70951235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).