1-[1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrrol-3-yl]propan-1-one

C17H19NO2 — CID 79098968

About 1-[1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrrol-3-yl]propan-1-one

1-[1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrrol-3-yl]propan-1-one (PubChem CID 79098968) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is 1-[1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrrol-3-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrrol-3-yl]propan-1-one
• PubChem CID: 79098968
• Molecular Formula: C17H19NO2
• Molecular Weight: 269.34 g/mol
• Exact Mass: 269.14
• IUPAC Name: 1-[1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrrol-3-yl]propan-1-one
• SMILES: CCC(=O)c1ccn(CC2Cc3cc(C)ccc3O2)c1
• InChI: InChI=1S/C17H19NO2/c1-3-16(19)13-6-7-18(10-13)11-15-9-14-8-12(2)4-5-17(14)20-15/h4-8,10,15H,3,9,11H2,1-2H3
• InChIKey: DYQDXYVHGZYIGV-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 31.23 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	269.34
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrrol-3-yl]propan-1-one?

The IUPAC name of 1-[1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrrol-3-yl]propan-1-one (CID 79098968) is 1-[1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrrol-3-yl]propan-1-one.

What is the SMILES notation for 1-[1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrrol-3-yl]propan-1-one?

The canonical SMILES for 1-[1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrrol-3-yl]propan-1-one is CCC(=O)c1ccn(CC2Cc3cc(C)ccc3O2)c1.

What is the InChIKey of 1-[1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrrol-3-yl]propan-1-one?

The InChIKey is DYQDXYVHGZYIGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2/c1-3-16(19)13-6-7-18(10-13)11-15-9-14-8-12(2)4-5-17(14)20-15/h4-8,10,15H,3,9,11H2,1-2H3.

What are the key properties of 1-[1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrrol-3-yl]propan-1-one?

1-[1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrrol-3-yl]propan-1-one has a molecular weight of 269.34 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrrol-3-yl]propan-1-one is sourced from PubChem (CID 79098968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).