(E)-1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(5-iodofuran-2-yl)prop-2-en-1-one

C18H16IN3O2 — CID 75365103

IUPAC(E)-1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(5-iodofuran-2-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(I)o1)N1CCCC1c1nc2ccccc2[nH]1
InChIInChI=1S/C18H16IN3O2/c19-16-9-7-12(24-16)8-10-17(23)22-11-3-6-15(22)18-20-13-4-1-2-5-14(13)21-18/h1-2,4-5,7-10,15H,3,6,11H2,(H,20,21)/b10-8+
InChIKeySIIMGGFLMDTOKF-CSKARUKUSA-N
MW433.25 g/mol
LogP4.14
Rot. Bonds3

About (E)-1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(5-iodofuran-2-yl)prop-2-en-1-one

(E)-1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(5-iodofuran-2-yl)prop-2-en-1-one (PubChem CID 75365103) has the molecular formula C18H16IN3O2 and a molecular weight of 433.25 g/mol. Its IUPAC name is (E)-1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(5-iodofuran-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(5-iodofuran-2-yl)prop-2-en-1-one
PubChem CID75365103
Molecular FormulaC18H16IN3O2
Molecular Weight433.25 g/mol
Exact Mass433.03
IUPAC Name(E)-1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(5-iodofuran-2-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(I)o1)N1CCCC1c1nc2ccccc2[nH]1
InChIInChI=1S/C18H16IN3O2/c19-16-9-7-12(24-16)8-10-17(23)22-11-3-6-15(22)18-20-13-4-1-2-5-14(13)21-18/h1-2,4-5,7-10,15H,3,6,11H2,(H,20,21)/b10-8+
InChIKeySIIMGGFLMDTOKF-CSKARUKUSA-N
XLogP4.14
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.25
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]ethanone
CID 43841790
[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(1-benzofuran-2-yl)methanone
CID 40921065
1-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone
CID 95807203
4-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]benzoic acid
CID 25346217
2-(1H-benzimidazol-2-yl)pyrrolidine-1-carboximidamide
CID 175073604
[(2S)-2-(1H-benzimidazol-2-yl)piperidin-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone
CID 97149553
(E)-1-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one
CID 25405762
[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone
CID 99871123
[2-(1H-benzimidazol-2-yl)piperidin-1-yl]-(oxolan-2-yl)methanone
CID 126469939
(Z)-1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(3-fluorophenyl)but-2-en-1-one
CID 86933498
(2R)-1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-prop-2-enoxypropan-1-one
CID 95247643
(E)-1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one
CID 17493957

Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(5-iodofuran-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(5-iodofuran-2-yl)prop-2-en-1-one (CID 75365103) is (E)-1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(5-iodofuran-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(5-iodofuran-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(5-iodofuran-2-yl)prop-2-en-1-one is O=C(/C=C/c1ccc(I)o1)N1CCCC1c1nc2ccccc2[nH]1.
What is the InChIKey of (E)-1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(5-iodofuran-2-yl)prop-2-en-1-one?
The InChIKey is SIIMGGFLMDTOKF-CSKARUKUSA-N. The full InChI is InChI=1S/C18H16IN3O2/c19-16-9-7-12(24-16)8-10-17(23)22-11-3-6-15(22)18-20-13-4-1-2-5-14(13)21-18/h1-2,4-5,7-10,15H,3,6,11H2,(H,20,21)/b10-8+.
What are the key properties of (E)-1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(5-iodofuran-2-yl)prop-2-en-1-one?
(E)-1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(5-iodofuran-2-yl)prop-2-en-1-one has a molecular weight of 433.25 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(5-iodofuran-2-yl)prop-2-en-1-one is sourced from PubChem (CID 75365103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).