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

C16H17FIN3O — CID 89129473

IUPAC1-[4-(1-aminoethenyl)-5-(2-fluoro-4-iodoanilino)-1-methylpyrrol-2-yl]propan-1-one
SMILESC=C(N)c1cc(C(=O)CC)n(C)c1Nc1ccc(I)cc1F
InChIInChI=1S/C16H17FIN3O/c1-4-15(22)14-8-11(9(2)19)16(21(14)3)20-13-6-5-10(18)7-12(13)17/h5-8,20H,2,4,19H2,1,3H3
InChIKeyHXWDOEQZRZYZIC-UHFFFAOYSA-N
MW413.23 g/mol
LogP4.03
Rot. Bonds5

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

1-[4-(1-aminoethenyl)-5-(2-fluoro-4-iodoanilino)-1-methylpyrrol-2-yl]propan-1-one (PubChem CID 89129473) has the molecular formula C16H17FIN3O and a molecular weight of 413.23 g/mol. Its IUPAC name is 1-[4-(1-aminoethenyl)-5-(2-fluoro-4-iodoanilino)-1-methylpyrrol-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-(1-aminoethenyl)-5-(2-fluoro-4-iodoanilino)-1-methylpyrrol-2-yl]propan-1-one
PubChem CID89129473
Molecular FormulaC16H17FIN3O
Molecular Weight413.23 g/mol
Exact Mass413.04
IUPAC Name1-[4-(1-aminoethenyl)-5-(2-fluoro-4-iodoanilino)-1-methylpyrrol-2-yl]propan-1-one
SMILESC=C(N)c1cc(C(=O)CC)n(C)c1Nc1ccc(I)cc1F
InChIInChI=1S/C16H17FIN3O/c1-4-15(22)14-8-11(9(2)19)16(21(14)3)20-13-6-5-10(18)7-12(13)17/h5-8,20H,2,4,19H2,1,3H3
InChIKeyHXWDOEQZRZYZIC-UHFFFAOYSA-N
XLogP4.03
TPSA60.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.23
LogP ≤ 54.03
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]propan-1-one?
The IUPAC name of 1-[4-(1-aminoethenyl)-5-(2-fluoro-4-iodoanilino)-1-methylpyrrol-2-yl]propan-1-one (CID 89129473) is 1-[4-(1-aminoethenyl)-5-(2-fluoro-4-iodoanilino)-1-methylpyrrol-2-yl]propan-1-one.
What is the SMILES notation for 1-[4-(1-aminoethenyl)-5-(2-fluoro-4-iodoanilino)-1-methylpyrrol-2-yl]propan-1-one?
The canonical SMILES for 1-[4-(1-aminoethenyl)-5-(2-fluoro-4-iodoanilino)-1-methylpyrrol-2-yl]propan-1-one is C=C(N)c1cc(C(=O)CC)n(C)c1Nc1ccc(I)cc1F.
What is the InChIKey of 1-[4-(1-aminoethenyl)-5-(2-fluoro-4-iodoanilino)-1-methylpyrrol-2-yl]propan-1-one?
The InChIKey is HXWDOEQZRZYZIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FIN3O/c1-4-15(22)14-8-11(9(2)19)16(21(14)3)20-13-6-5-10(18)7-12(13)17/h5-8,20H,2,4,19H2,1,3H3.
What are the key properties of 1-[4-(1-aminoethenyl)-5-(2-fluoro-4-iodoanilino)-1-methylpyrrol-2-yl]propan-1-one?
1-[4-(1-aminoethenyl)-5-(2-fluoro-4-iodoanilino)-1-methylpyrrol-2-yl]propan-1-one has a molecular weight of 413.23 g/mol, XLogP of 4.03, 5 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]propan-1-one is sourced from PubChem (CID 89129473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).