1-[5-(2-fluoro-4-iodoanilino)-4-[1-(2-hydroxyethylamino)ethenyl]-1,3-dimethyl-2,3-dihydropyrrol-2-yl]ethanone

C18H23FIN3O2 — CID 89129476

IUPAC1-[5-(2-fluoro-4-iodoanilino)-4-[1-(2-hydroxyethylamino)ethenyl]-1,3-dimethyl-2,3-dihydropyrrol-2-yl]ethanone
SMILESC=C(NCCO)C1=C(Nc2ccc(I)cc2F)N(C)C(C(C)=O)C1C
InChIInChI=1S/C18H23FIN3O2/c1-10-16(11(2)21-7-8-24)18(23(4)17(10)12(3)25)22-15-6-5-13(20)9-14(15)19/h5-6,9-10,17,21-22,24H,2,7-8H2,1,3-4H3
InChIKeyVZIZZUGTKOUOJW-UHFFFAOYSA-N
MW459.30 g/mol
LogP2.69
Rot. Bonds7

About 1-[5-(2-fluoro-4-iodoanilino)-4-[1-(2-hydroxyethylamino)ethenyl]-1,3-dimethyl-2,3-dihydropyrrol-2-yl]ethanone

1-[5-(2-fluoro-4-iodoanilino)-4-[1-(2-hydroxyethylamino)ethenyl]-1,3-dimethyl-2,3-dihydropyrrol-2-yl]ethanone (PubChem CID 89129476) has the molecular formula C18H23FIN3O2 and a molecular weight of 459.30 g/mol. Its IUPAC name is 1-[5-(2-fluoro-4-iodoanilino)-4-[1-(2-hydroxyethylamino)ethenyl]-1,3-dimethyl-2,3-dihydropyrrol-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-(2-fluoro-4-iodoanilino)-4-[1-(2-hydroxyethylamino)ethenyl]-1,3-dimethyl-2,3-dihydropyrrol-2-yl]ethanone
PubChem CID89129476
Molecular FormulaC18H23FIN3O2
Molecular Weight459.30 g/mol
Exact Mass459.08
IUPAC Name1-[5-(2-fluoro-4-iodoanilino)-4-[1-(2-hydroxyethylamino)ethenyl]-1,3-dimethyl-2,3-dihydropyrrol-2-yl]ethanone
SMILESC=C(NCCO)C1=C(Nc2ccc(I)cc2F)N(C)C(C(C)=O)C1C
InChIInChI=1S/C18H23FIN3O2/c1-10-16(11(2)21-7-8-24)18(23(4)17(10)12(3)25)22-15-6-5-13(20)9-14(15)19/h5-6,9-10,17,21-22,24H,2,7-8H2,1,3-4H3
InChIKeyVZIZZUGTKOUOJW-UHFFFAOYSA-N
XLogP2.69
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.30
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[5-(2-fluoro-4-iodoanilino)-4-[1-(2-hydroxyethylamino)ethenyl]-1,3-dimethyl-2,3-dihydropyrrol-2-yl]ethanone?
The IUPAC name of 1-[5-(2-fluoro-4-iodoanilino)-4-[1-(2-hydroxyethylamino)ethenyl]-1,3-dimethyl-2,3-dihydropyrrol-2-yl]ethanone (CID 89129476) is 1-[5-(2-fluoro-4-iodoanilino)-4-[1-(2-hydroxyethylamino)ethenyl]-1,3-dimethyl-2,3-dihydropyrrol-2-yl]ethanone.
What is the SMILES notation for 1-[5-(2-fluoro-4-iodoanilino)-4-[1-(2-hydroxyethylamino)ethenyl]-1,3-dimethyl-2,3-dihydropyrrol-2-yl]ethanone?
The canonical SMILES for 1-[5-(2-fluoro-4-iodoanilino)-4-[1-(2-hydroxyethylamino)ethenyl]-1,3-dimethyl-2,3-dihydropyrrol-2-yl]ethanone is C=C(NCCO)C1=C(Nc2ccc(I)cc2F)N(C)C(C(C)=O)C1C.
What is the InChIKey of 1-[5-(2-fluoro-4-iodoanilino)-4-[1-(2-hydroxyethylamino)ethenyl]-1,3-dimethyl-2,3-dihydropyrrol-2-yl]ethanone?
The InChIKey is VZIZZUGTKOUOJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FIN3O2/c1-10-16(11(2)21-7-8-24)18(23(4)17(10)12(3)25)22-15-6-5-13(20)9-14(15)19/h5-6,9-10,17,21-22,24H,2,7-8H2,1,3-4H3.
What are the key properties of 1-[5-(2-fluoro-4-iodoanilino)-4-[1-(2-hydroxyethylamino)ethenyl]-1,3-dimethyl-2,3-dihydropyrrol-2-yl]ethanone?
1-[5-(2-fluoro-4-iodoanilino)-4-[1-(2-hydroxyethylamino)ethenyl]-1,3-dimethyl-2,3-dihydropyrrol-2-yl]ethanone has a molecular weight of 459.30 g/mol, XLogP of 2.69, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-fluoro-4-iodoanilino)-4-[1-(2-hydroxyethylamino)ethenyl]-1,3-dimethyl-2,3-dihydropyrrol-2-yl]ethanone is sourced from PubChem (CID 89129476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).