1-[5-[1-benzofuran-2-yl(1H-pyrrol-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone

C21H20N2O2 — CID 71680370

IUPAC1-[5-[1-benzofuran-2-yl(1H-pyrrol-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
SMILESCC(=O)c1c(C)[nH]c(C(c2ccc[nH]2)c2cc3ccccc3o2)c1C
InChIInChI=1S/C21H20N2O2/c1-12-19(14(3)24)13(2)23-21(12)20(16-8-6-10-22-16)18-11-15-7-4-5-9-17(15)25-18/h4-11,20,22-23H,1-3H3
InChIKeyVLJDMVZHZNVOCU-UHFFFAOYSA-N
MW332.40 g/mol
LogP5.09
Rot. Bonds4

About 1-[5-[1-benzofuran-2-yl(1H-pyrrol-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone

1-[5-[1-benzofuran-2-yl(1H-pyrrol-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone (PubChem CID 71680370) has the molecular formula C21H20N2O2 and a molecular weight of 332.40 g/mol. Its IUPAC name is 1-[5-[1-benzofuran-2-yl(1H-pyrrol-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-[1-benzofuran-2-yl(1H-pyrrol-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
PubChem CID71680370
Molecular FormulaC21H20N2O2
Molecular Weight332.40 g/mol
Exact Mass332.15
IUPAC Name1-[5-[1-benzofuran-2-yl(1H-pyrrol-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
SMILESCC(=O)c1c(C)[nH]c(C(c2ccc[nH]2)c2cc3ccccc3o2)c1C
InChIInChI=1S/C21H20N2O2/c1-12-19(14(3)24)13(2)23-21(12)20(16-8-6-10-22-16)18-11-15-7-4-5-9-17(15)25-18/h4-11,20,22-23H,1-3H3
InChIKeyVLJDMVZHZNVOCU-UHFFFAOYSA-N
XLogP5.09
TPSA61.79 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.40
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[1-benzofuran-2-yl(1H-pyrrol-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?
The IUPAC name of 1-[5-[1-benzofuran-2-yl(1H-pyrrol-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone (CID 71680370) is 1-[5-[1-benzofuran-2-yl(1H-pyrrol-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[5-[1-benzofuran-2-yl(1H-pyrrol-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?
The canonical SMILES for 1-[5-[1-benzofuran-2-yl(1H-pyrrol-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone is CC(=O)c1c(C)[nH]c(C(c2ccc[nH]2)c2cc3ccccc3o2)c1C.
What is the InChIKey of 1-[5-[1-benzofuran-2-yl(1H-pyrrol-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?
The InChIKey is VLJDMVZHZNVOCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O2/c1-12-19(14(3)24)13(2)23-21(12)20(16-8-6-10-22-16)18-11-15-7-4-5-9-17(15)25-18/h4-11,20,22-23H,1-3H3.
What are the key properties of 1-[5-[1-benzofuran-2-yl(1H-pyrrol-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?
1-[5-[1-benzofuran-2-yl(1H-pyrrol-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone has a molecular weight of 332.40 g/mol, XLogP of 5.09, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[1-benzofuran-2-yl(1H-pyrrol-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone is sourced from PubChem (CID 71680370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).