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

C15H15FIN3O2 — CID 89129472

IUPAC1-[4-(1-aminoethenyl)-5-(2-fluoro-4-iodoanilino)-1-methylpyrrol-2-yl]-2-hydroxyethanone
SMILESC=C(N)c1cc(C(=O)CO)n(C)c1Nc1ccc(I)cc1F
InChIInChI=1S/C15H15FIN3O2/c1-8(18)10-6-13(14(22)7-21)20(2)15(10)19-12-4-3-9(17)5-11(12)16/h3-6,19,21H,1,7,18H2,2H3
InChIKeyHGRPBMZRPIRTLJ-UHFFFAOYSA-N
MW415.21 g/mol
LogP2.62
Rot. Bonds5

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

1-[4-(1-aminoethenyl)-5-(2-fluoro-4-iodoanilino)-1-methylpyrrol-2-yl]-2-hydroxyethanone (PubChem CID 89129472) has the molecular formula C15H15FIN3O2 and a molecular weight of 415.21 g/mol. Its IUPAC name is 1-[4-(1-aminoethenyl)-5-(2-fluoro-4-iodoanilino)-1-methylpyrrol-2-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[4-(1-aminoethenyl)-5-(2-fluoro-4-iodoanilino)-1-methylpyrrol-2-yl]-2-hydroxyethanone
PubChem CID89129472
Molecular FormulaC15H15FIN3O2
Molecular Weight415.21 g/mol
Exact Mass415.02
IUPAC Name1-[4-(1-aminoethenyl)-5-(2-fluoro-4-iodoanilino)-1-methylpyrrol-2-yl]-2-hydroxyethanone
SMILESC=C(N)c1cc(C(=O)CO)n(C)c1Nc1ccc(I)cc1F
InChIInChI=1S/C15H15FIN3O2/c1-8(18)10-6-13(14(22)7-21)20(2)15(10)19-12-4-3-9(17)5-11(12)16/h3-6,19,21H,1,7,18H2,2H3
InChIKeyHGRPBMZRPIRTLJ-UHFFFAOYSA-N
XLogP2.62
TPSA80.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.21
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-acetyl-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1-methylpyrrole-3-carboxamide
CID 24784164
5-acetyl-N-(2,3-dihydroxypropoxy)-2-(2-fluoro-4-iodoanilino)-1-methylpyrrole-3-carboxamide
CID 74402613
1-[5-(2-fluoro-4-iodoanilino)-4-(3-hydroxypyrrolidine-1-carbonyl)-1-methylpyrrol-2-yl]ethanone
CID 67156929
2-(2-fluoro-4-iodoanilino)-N-methoxy-1,5-dimethyl-6-oxopyridine-3-carboxamide
CID 59342492
[2-[4-(2-fluoro-4-iodoanilino)-1,3-dimethyl-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] acetate
CID 25109799
5-acetyl-4-fluoro-2-(2-fluoro-4-iodoanilino)-1-methylpyrrole-3-carboxylic acid
CID 25188086
5-acetyl-N-(2,3-dihydroxypropoxy)-4-fluoro-2-(2-fluoro-4-iodoanilino)-1-methylpyrrole-3-carboxamide
CID 74403119
4-(2-fluoro-4-iodoanilino)-N-(3-hydroxypropyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxamide
CID 67523092
5-acetyl-N-(2-hydroxyethoxy)-2-(4-iodo-2-methylanilino)-1-methylpyrrole-3-carboxamide
CID 25189177
2-[[2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxopyridine-3-carbonyl]amino]oxyethyl (2S)-2-aminopropanoate
CID 89307323
2-(2-fluoro-4-methylanilino)-1,5-dimethyl-6-oxopyridine-3-carboxamide
CID 143439014
5-acetyl-N-(1,3-dihydroxypropan-2-yloxy)-2-(2-fluoro-4-methylanilino)-1-methylpyrrole-3-carboxamide
CID 143666937

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-aminoethenyl)-5-(2-fluoro-4-iodoanilino)-1-methylpyrrol-2-yl]-2-hydroxyethanone?
The IUPAC name of 1-[4-(1-aminoethenyl)-5-(2-fluoro-4-iodoanilino)-1-methylpyrrol-2-yl]-2-hydroxyethanone (CID 89129472) is 1-[4-(1-aminoethenyl)-5-(2-fluoro-4-iodoanilino)-1-methylpyrrol-2-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[4-(1-aminoethenyl)-5-(2-fluoro-4-iodoanilino)-1-methylpyrrol-2-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[4-(1-aminoethenyl)-5-(2-fluoro-4-iodoanilino)-1-methylpyrrol-2-yl]-2-hydroxyethanone is C=C(N)c1cc(C(=O)CO)n(C)c1Nc1ccc(I)cc1F.
What is the InChIKey of 1-[4-(1-aminoethenyl)-5-(2-fluoro-4-iodoanilino)-1-methylpyrrol-2-yl]-2-hydroxyethanone?
The InChIKey is HGRPBMZRPIRTLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FIN3O2/c1-8(18)10-6-13(14(22)7-21)20(2)15(10)19-12-4-3-9(17)5-11(12)16/h3-6,19,21H,1,7,18H2,2H3.
What are the key properties of 1-[4-(1-aminoethenyl)-5-(2-fluoro-4-iodoanilino)-1-methylpyrrol-2-yl]-2-hydroxyethanone?
1-[4-(1-aminoethenyl)-5-(2-fluoro-4-iodoanilino)-1-methylpyrrol-2-yl]-2-hydroxyethanone has a molecular weight of 415.21 g/mol, XLogP of 2.62, 5 rotatable bonds, 3 hydrogen bond donors, and 5 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]-2-hydroxyethanone is sourced from PubChem (CID 89129472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).