1-[5-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1-carbonyl]-2-methyl-4-propyl-1H-pyrrol-3-yl]ethanone

C24H31N3O3 — CID 55825991

About 1-[5-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1-carbonyl]-2-methyl-4-propyl-1H-pyrrol-3-yl]ethanone

1-[5-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1-carbonyl]-2-methyl-4-propyl-1H-pyrrol-3-yl]ethanone (PubChem CID 55825991) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is 1-[5-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1-carbonyl]-2-methyl-4-propyl-1H-pyrrol-3-yl]ethanone.

Molecular Properties

• Compound Name: 1-[5-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1-carbonyl]-2-methyl-4-propyl-1H-pyrrol-3-yl]ethanone
• PubChem CID: 55825991
• Molecular Formula: C24H31N3O3
• Molecular Weight: 409.53 g/mol
• Exact Mass: 409.24
• IUPAC Name: 1-[5-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1-carbonyl]-2-methyl-4-propyl-1H-pyrrol-3-yl]ethanone
• SMILES: CCCc1c(C(=O)N2CCN(Cc3ccc4c(c3)CCO4)CC2)[nH]c(C)c1C(C)=O
• InChI: InChI=1S/C24H31N3O3/c1-4-5-20-22(17(3)28)16(2)25-23(20)24(29)27-11-9-26(10-12-27)15-18-6-7-21-19(14-18)8-13-30-21/h6-7,14,25H,4-5,8-13,15H2,1-3H3
• InChIKey: CZSOKEBOUWAGHW-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 65.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.53
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1-carbonyl]-2-methyl-4-propyl-1H-pyrrol-3-yl]ethanone?

The IUPAC name of 1-[5-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1-carbonyl]-2-methyl-4-propyl-1H-pyrrol-3-yl]ethanone (CID 55825991) is 1-[5-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1-carbonyl]-2-methyl-4-propyl-1H-pyrrol-3-yl]ethanone.

What is the SMILES notation for 1-[5-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1-carbonyl]-2-methyl-4-propyl-1H-pyrrol-3-yl]ethanone?

The canonical SMILES for 1-[5-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1-carbonyl]-2-methyl-4-propyl-1H-pyrrol-3-yl]ethanone is CCCc1c(C(=O)N2CCN(Cc3ccc4c(c3)CCO4)CC2)[nH]c(C)c1C(C)=O.

What is the InChIKey of 1-[5-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1-carbonyl]-2-methyl-4-propyl-1H-pyrrol-3-yl]ethanone?

The InChIKey is CZSOKEBOUWAGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3/c1-4-5-20-22(17(3)28)16(2)25-23(20)24(29)27-11-9-26(10-12-27)15-18-6-7-21-19(14-18)8-13-30-21/h6-7,14,25H,4-5,8-13,15H2,1-3H3.

What are the key properties of 1-[5-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1-carbonyl]-2-methyl-4-propyl-1H-pyrrol-3-yl]ethanone?

1-[5-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1-carbonyl]-2-methyl-4-propyl-1H-pyrrol-3-yl]ethanone has a molecular weight of 409.53 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1-carbonyl]-2-methyl-4-propyl-1H-pyrrol-3-yl]ethanone is sourced from PubChem (CID 55825991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).