1-[4-(1-aminoethenyl)-5-(2-fluoro-4-iodoanilino)-1-methylpyrrol-2-yl]ethanone

C15H15FIN3O — CID 89129510

IUPAC1-[4-(1-aminoethenyl)-5-(2-fluoro-4-iodoanilino)-1-methylpyrrol-2-yl]ethanone
SMILESC=C(N)c1cc(C(C)=O)n(C)c1Nc1ccc(I)cc1F
InChIInChI=1S/C15H15FIN3O/c1-8(18)11-7-14(9(2)21)20(3)15(11)19-13-5-4-10(17)6-12(13)16/h4-7,19H,1,18H2,2-3H3
InChIKeyOHNUVSFKDFQKJN-UHFFFAOYSA-N
MW399.21 g/mol
LogP3.64
Rot. Bonds4

About 1-[4-(1-aminoethenyl)-5-(2-fluoro-4-iodoanilino)-1-methylpyrrol-2-yl]ethanone

1-[4-(1-aminoethenyl)-5-(2-fluoro-4-iodoanilino)-1-methylpyrrol-2-yl]ethanone (PubChem CID 89129510) has the molecular formula C15H15FIN3O and a molecular weight of 399.21 g/mol. Its IUPAC name is 1-[4-(1-aminoethenyl)-5-(2-fluoro-4-iodoanilino)-1-methylpyrrol-2-yl]ethanone.

Molecular Properties

Compound Name1-[4-(1-aminoethenyl)-5-(2-fluoro-4-iodoanilino)-1-methylpyrrol-2-yl]ethanone
PubChem CID89129510
Molecular FormulaC15H15FIN3O
Molecular Weight399.21 g/mol
Exact Mass399.02
IUPAC Name1-[4-(1-aminoethenyl)-5-(2-fluoro-4-iodoanilino)-1-methylpyrrol-2-yl]ethanone
SMILESC=C(N)c1cc(C(C)=O)n(C)c1Nc1ccc(I)cc1F
InChIInChI=1S/C15H15FIN3O/c1-8(18)11-7-14(9(2)21)20(3)15(11)19-13-5-4-10(17)6-12(13)16/h4-7,19H,1,18H2,2-3H3
InChIKeyOHNUVSFKDFQKJN-UHFFFAOYSA-N
XLogP3.64
TPSA60.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.21
LogP ≤ 53.64
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-(1-aminoethenyl)-5-(2-fluoro-4-iodoanilino)-1-methylpyrrol-2-yl]ethanone?
The IUPAC name of 1-[4-(1-aminoethenyl)-5-(2-fluoro-4-iodoanilino)-1-methylpyrrol-2-yl]ethanone (CID 89129510) is 1-[4-(1-aminoethenyl)-5-(2-fluoro-4-iodoanilino)-1-methylpyrrol-2-yl]ethanone.
What is the SMILES notation for 1-[4-(1-aminoethenyl)-5-(2-fluoro-4-iodoanilino)-1-methylpyrrol-2-yl]ethanone?
The canonical SMILES for 1-[4-(1-aminoethenyl)-5-(2-fluoro-4-iodoanilino)-1-methylpyrrol-2-yl]ethanone is C=C(N)c1cc(C(C)=O)n(C)c1Nc1ccc(I)cc1F.
What is the InChIKey of 1-[4-(1-aminoethenyl)-5-(2-fluoro-4-iodoanilino)-1-methylpyrrol-2-yl]ethanone?
The InChIKey is OHNUVSFKDFQKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FIN3O/c1-8(18)11-7-14(9(2)21)20(3)15(11)19-13-5-4-10(17)6-12(13)16/h4-7,19H,1,18H2,2-3H3.
What are the key properties of 1-[4-(1-aminoethenyl)-5-(2-fluoro-4-iodoanilino)-1-methylpyrrol-2-yl]ethanone?
1-[4-(1-aminoethenyl)-5-(2-fluoro-4-iodoanilino)-1-methylpyrrol-2-yl]ethanone has a molecular weight of 399.21 g/mol, XLogP of 3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-aminoethenyl)-5-(2-fluoro-4-iodoanilino)-1-methylpyrrol-2-yl]ethanone is sourced from PubChem (CID 89129510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).