2-[[5-(4-bromophenyl)furan-2-yl]methyl-methylamino]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone

C23H24BrN3O3 — CID 17391845

IUPAC2-[[5-(4-bromophenyl)furan-2-yl]methyl-methylamino]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
SMILESCN(CC(=O)c1c[nH]c(C(=O)N2CCCC2)c1)Cc1ccc(-c2ccc(Br)cc2)o1
InChIInChI=1S/C23H24BrN3O3/c1-26(14-19-8-9-22(30-19)16-4-6-18(24)7-5-16)15-21(28)17-12-20(25-13-17)23(29)27-10-2-3-11-27/h4-9,12-13,25H,2-3,10-11,14-15H2,1H3
InChIKeyATAMXJHKVCWVGD-UHFFFAOYSA-N
MW470.37 g/mol
LogP4.59
Rot. Bonds7

About 2-[[5-(4-bromophenyl)furan-2-yl]methyl-methylamino]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone

2-[[5-(4-bromophenyl)furan-2-yl]methyl-methylamino]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone (PubChem CID 17391845) has the molecular formula C23H24BrN3O3 and a molecular weight of 470.37 g/mol. Its IUPAC name is 2-[[5-(4-bromophenyl)furan-2-yl]methyl-methylamino]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-[[5-(4-bromophenyl)furan-2-yl]methyl-methylamino]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
PubChem CID17391845
Molecular FormulaC23H24BrN3O3
Molecular Weight470.37 g/mol
Exact Mass469.10
IUPAC Name2-[[5-(4-bromophenyl)furan-2-yl]methyl-methylamino]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
SMILESCN(CC(=O)c1c[nH]c(C(=O)N2CCCC2)c1)Cc1ccc(-c2ccc(Br)cc2)o1
InChIInChI=1S/C23H24BrN3O3/c1-26(14-19-8-9-22(30-19)16-4-6-18(24)7-5-16)15-21(28)17-12-20(25-13-17)23(29)27-10-2-3-11-27/h4-9,12-13,25H,2-3,10-11,14-15H2,1H3
InChIKeyATAMXJHKVCWVGD-UHFFFAOYSA-N
XLogP4.59
TPSA69.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.37
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-bromophenyl)furan-2-yl]methyl-methylamino]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone?
The IUPAC name of 2-[[5-(4-bromophenyl)furan-2-yl]methyl-methylamino]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone (CID 17391845) is 2-[[5-(4-bromophenyl)furan-2-yl]methyl-methylamino]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone.
What is the SMILES notation for 2-[[5-(4-bromophenyl)furan-2-yl]methyl-methylamino]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone?
The canonical SMILES for 2-[[5-(4-bromophenyl)furan-2-yl]methyl-methylamino]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone is CN(CC(=O)c1c[nH]c(C(=O)N2CCCC2)c1)Cc1ccc(-c2ccc(Br)cc2)o1.
What is the InChIKey of 2-[[5-(4-bromophenyl)furan-2-yl]methyl-methylamino]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone?
The InChIKey is ATAMXJHKVCWVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrN3O3/c1-26(14-19-8-9-22(30-19)16-4-6-18(24)7-5-16)15-21(28)17-12-20(25-13-17)23(29)27-10-2-3-11-27/h4-9,12-13,25H,2-3,10-11,14-15H2,1H3.
What are the key properties of 2-[[5-(4-bromophenyl)furan-2-yl]methyl-methylamino]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone?
2-[[5-(4-bromophenyl)furan-2-yl]methyl-methylamino]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone has a molecular weight of 470.37 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-bromophenyl)furan-2-yl]methyl-methylamino]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone is sourced from PubChem (CID 17391845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).