2-(3-acetyl-2-methyl-5-phenylpyrrol-1-yl)-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]ethanone

C27H31N3O2 — CID 4206419

IUPAC2-(3-acetyl-2-methyl-5-phenylpyrrol-1-yl)-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]ethanone
SMILESCC(=O)c1cc(-c2ccccc2)n(CC(=O)N2CCN(c3cc(C)ccc3C)CC2)c1C
InChIInChI=1S/C27H31N3O2/c1-19-10-11-20(2)25(16-19)28-12-14-29(15-13-28)27(32)18-30-21(3)24(22(4)31)17-26(30)23-8-6-5-7-9-23/h5-11,16-17H,12-15,18H2,1-4H3
InChIKeyNOHPJIHYRDPRCI-UHFFFAOYSA-N
MW429.56 g/mol
LogP4.63
Rot. Bonds5

About 2-(3-acetyl-2-methyl-5-phenylpyrrol-1-yl)-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]ethanone

2-(3-acetyl-2-methyl-5-phenylpyrrol-1-yl)-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]ethanone (PubChem CID 4206419) has the molecular formula C27H31N3O2 and a molecular weight of 429.56 g/mol. Its IUPAC name is 2-(3-acetyl-2-methyl-5-phenylpyrrol-1-yl)-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-acetyl-2-methyl-5-phenylpyrrol-1-yl)-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]ethanone
PubChem CID4206419
Molecular FormulaC27H31N3O2
Molecular Weight429.56 g/mol
Exact Mass429.24
IUPAC Name2-(3-acetyl-2-methyl-5-phenylpyrrol-1-yl)-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]ethanone
SMILESCC(=O)c1cc(-c2ccccc2)n(CC(=O)N2CCN(c3cc(C)ccc3C)CC2)c1C
InChIInChI=1S/C27H31N3O2/c1-19-10-11-20(2)25(16-19)28-12-14-29(15-13-28)27(32)18-30-21(3)24(22(4)31)17-26(30)23-8-6-5-7-9-23/h5-11,16-17H,12-15,18H2,1-4H3
InChIKeyNOHPJIHYRDPRCI-UHFFFAOYSA-N
XLogP4.63
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-acetyl-2-methyl-5-phenylpyrrol-1-yl)-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(3-acetyl-2-methyl-5-phenylpyrrol-1-yl)-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]ethanone (CID 4206419) is 2-(3-acetyl-2-methyl-5-phenylpyrrol-1-yl)-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(3-acetyl-2-methyl-5-phenylpyrrol-1-yl)-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(3-acetyl-2-methyl-5-phenylpyrrol-1-yl)-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]ethanone is CC(=O)c1cc(-c2ccccc2)n(CC(=O)N2CCN(c3cc(C)ccc3C)CC2)c1C.
What is the InChIKey of 2-(3-acetyl-2-methyl-5-phenylpyrrol-1-yl)-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]ethanone?
The InChIKey is NOHPJIHYRDPRCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O2/c1-19-10-11-20(2)25(16-19)28-12-14-29(15-13-28)27(32)18-30-21(3)24(22(4)31)17-26(30)23-8-6-5-7-9-23/h5-11,16-17H,12-15,18H2,1-4H3.
What are the key properties of 2-(3-acetyl-2-methyl-5-phenylpyrrol-1-yl)-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]ethanone?
2-(3-acetyl-2-methyl-5-phenylpyrrol-1-yl)-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]ethanone has a molecular weight of 429.56 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetyl-2-methyl-5-phenylpyrrol-1-yl)-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 4206419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).