1-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]pyridin-1-ium-3-carboxamide

C19H20N3O3+ — CID 8831887

IUPAC1-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]pyridin-1-ium-3-carboxamide
SMILESCc1cc(C(=O)C[n+]2cccc(C(N)=O)c2)c(C)n1Cc1ccco1
InChIInChI=1S/C19H19N3O3/c1-13-9-17(14(2)22(13)11-16-6-4-8-25-16)18(23)12-21-7-3-5-15(10-21)19(20)24/h3-10H,11-12H2,1-2H3,(H-,20,24)/p+1
InChIKeyIWILFNXXMMIGTI-UHFFFAOYSA-O
MW338.39 g/mol
LogP2.02
Rot. Bonds6

About 1-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]pyridin-1-ium-3-carboxamide

1-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]pyridin-1-ium-3-carboxamide (PubChem CID 8831887) has the molecular formula C19H20N3O3+ and a molecular weight of 338.39 g/mol. Its IUPAC name is 1-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]pyridin-1-ium-3-carboxamide.

Molecular Properties

Compound Name1-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]pyridin-1-ium-3-carboxamide
PubChem CID8831887
Molecular FormulaC19H20N3O3+
Molecular Weight338.39 g/mol
Exact Mass338.15
IUPAC Name1-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]pyridin-1-ium-3-carboxamide
SMILESCc1cc(C(=O)C[n+]2cccc(C(N)=O)c2)c(C)n1Cc1ccco1
InChIInChI=1S/C19H19N3O3/c1-13-9-17(14(2)22(13)11-16-6-4-8-25-16)18(23)12-21-7-3-5-15(10-21)19(20)24/h3-10H,11-12H2,1-2H3,(H-,20,24)/p+1
InChIKeyIWILFNXXMMIGTI-UHFFFAOYSA-O
XLogP2.02
TPSA82.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]pyridin-1-ium-3-carboxamide
CID 8831937
1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 7129212
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-methylbenzoate
CID 2659530
1-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperidine-4-carboxamide
CID 9442872
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-chlorobenzoate
CID 2653715
2-(3-acetylpyridin-1-ium-1-yl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 8830580
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2659430
[(2S)-1-amino-1-oxopropan-2-yl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 8732292
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2659636
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8657041
2-(2-fluorophenyl)sulfanyl-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 7484372
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(diethylamino)benzoate
CID 7665439

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]pyridin-1-ium-3-carboxamide?
The IUPAC name of 1-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]pyridin-1-ium-3-carboxamide (CID 8831887) is 1-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]pyridin-1-ium-3-carboxamide.
What is the SMILES notation for 1-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]pyridin-1-ium-3-carboxamide?
The canonical SMILES for 1-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]pyridin-1-ium-3-carboxamide is Cc1cc(C(=O)C[n+]2cccc(C(N)=O)c2)c(C)n1Cc1ccco1.
What is the InChIKey of 1-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]pyridin-1-ium-3-carboxamide?
The InChIKey is IWILFNXXMMIGTI-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H19N3O3/c1-13-9-17(14(2)22(13)11-16-6-4-8-25-16)18(23)12-21-7-3-5-15(10-21)19(20)24/h3-10H,11-12H2,1-2H3,(H-,20,24)/p+1.
What are the key properties of 1-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]pyridin-1-ium-3-carboxamide?
1-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]pyridin-1-ium-3-carboxamide has a molecular weight of 338.39 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]pyridin-1-ium-3-carboxamide is sourced from PubChem (CID 8831887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).