3-acetyl-2-(4-bromophenyl)-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2H-pyrrol-5-one

C22H19BrN2O3 — CID 3349682

IUPAC3-acetyl-2-(4-bromophenyl)-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2H-pyrrol-5-one
SMILESCC(=O)C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)C1c1ccc(Br)cc1
InChIInChI=1S/C22H19BrN2O3/c1-13(26)19-20(14-6-8-16(23)9-7-14)25(22(28)21(19)27)11-10-15-12-24-18-5-3-2-4-17(15)18/h2-9,12,20,24,27H,10-11H2,1H3
InChIKeyJIUGFBCJMRKDLV-UHFFFAOYSA-N
MW439.31 g/mol
LogP4.46
Rot. Bonds5

About 3-acetyl-2-(4-bromophenyl)-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2H-pyrrol-5-one

3-acetyl-2-(4-bromophenyl)-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2H-pyrrol-5-one (PubChem CID 3349682) has the molecular formula C22H19BrN2O3 and a molecular weight of 439.31 g/mol. Its IUPAC name is 3-acetyl-2-(4-bromophenyl)-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-acetyl-2-(4-bromophenyl)-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2H-pyrrol-5-one
PubChem CID3349682
Molecular FormulaC22H19BrN2O3
Molecular Weight439.31 g/mol
Exact Mass438.06
IUPAC Name3-acetyl-2-(4-bromophenyl)-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2H-pyrrol-5-one
SMILESCC(=O)C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)C1c1ccc(Br)cc1
InChIInChI=1S/C22H19BrN2O3/c1-13(26)19-20(14-6-8-16(23)9-7-14)25(22(28)21(19)27)11-10-15-12-24-18-5-3-2-4-17(15)18/h2-9,12,20,24,27H,10-11H2,1H3
InChIKeyJIUGFBCJMRKDLV-UHFFFAOYSA-N
XLogP4.46
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.31
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-2-(4-bromophenyl)-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2H-pyrrol-5-one?
The IUPAC name of 3-acetyl-2-(4-bromophenyl)-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2H-pyrrol-5-one (CID 3349682) is 3-acetyl-2-(4-bromophenyl)-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2H-pyrrol-5-one.
What is the SMILES notation for 3-acetyl-2-(4-bromophenyl)-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2H-pyrrol-5-one?
The canonical SMILES for 3-acetyl-2-(4-bromophenyl)-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2H-pyrrol-5-one is CC(=O)C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)C1c1ccc(Br)cc1.
What is the InChIKey of 3-acetyl-2-(4-bromophenyl)-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2H-pyrrol-5-one?
The InChIKey is JIUGFBCJMRKDLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN2O3/c1-13(26)19-20(14-6-8-16(23)9-7-14)25(22(28)21(19)27)11-10-15-12-24-18-5-3-2-4-17(15)18/h2-9,12,20,24,27H,10-11H2,1H3.
What are the key properties of 3-acetyl-2-(4-bromophenyl)-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2H-pyrrol-5-one?
3-acetyl-2-(4-bromophenyl)-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2H-pyrrol-5-one has a molecular weight of 439.31 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-2-(4-bromophenyl)-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2H-pyrrol-5-one is sourced from PubChem (CID 3349682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).