2-(3-acetyl-2-methyl-5-phenylpyrrol-1-yl)-1-(4-methylpiperidin-1-yl)ethanone

C21H26N2O2 — CID 4983070

IUPAC2-(3-acetyl-2-methyl-5-phenylpyrrol-1-yl)-1-(4-methylpiperidin-1-yl)ethanone
SMILESCC(=O)c1cc(-c2ccccc2)n(CC(=O)N2CCC(C)CC2)c1C
InChIInChI=1S/C21H26N2O2/c1-15-9-11-22(12-10-15)21(25)14-23-16(2)19(17(3)24)13-20(23)18-7-5-4-6-8-18/h4-8,13,15H,9-12,14H2,1-3H3
InChIKeyDDOXGABSHASLPI-UHFFFAOYSA-N
MW338.45 g/mol
LogP3.92
Rot. Bonds4

About 2-(3-acetyl-2-methyl-5-phenylpyrrol-1-yl)-1-(4-methylpiperidin-1-yl)ethanone

2-(3-acetyl-2-methyl-5-phenylpyrrol-1-yl)-1-(4-methylpiperidin-1-yl)ethanone (PubChem CID 4983070) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is 2-(3-acetyl-2-methyl-5-phenylpyrrol-1-yl)-1-(4-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-(3-acetyl-2-methyl-5-phenylpyrrol-1-yl)-1-(4-methylpiperidin-1-yl)ethanone
PubChem CID4983070
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Name2-(3-acetyl-2-methyl-5-phenylpyrrol-1-yl)-1-(4-methylpiperidin-1-yl)ethanone
SMILESCC(=O)c1cc(-c2ccccc2)n(CC(=O)N2CCC(C)CC2)c1C
InChIInChI=1S/C21H26N2O2/c1-15-9-11-22(12-10-15)21(25)14-23-16(2)19(17(3)24)13-20(23)18-7-5-4-6-8-18/h4-8,13,15H,9-12,14H2,1-3H3
InChIKeyDDOXGABSHASLPI-UHFFFAOYSA-N
XLogP3.92
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-acetyl-2-methyl-5-phenylpyrrol-1-yl)-1-(4-methylpiperidin-1-yl)ethanone?
The IUPAC name of 2-(3-acetyl-2-methyl-5-phenylpyrrol-1-yl)-1-(4-methylpiperidin-1-yl)ethanone (CID 4983070) is 2-(3-acetyl-2-methyl-5-phenylpyrrol-1-yl)-1-(4-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-(3-acetyl-2-methyl-5-phenylpyrrol-1-yl)-1-(4-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-(3-acetyl-2-methyl-5-phenylpyrrol-1-yl)-1-(4-methylpiperidin-1-yl)ethanone is CC(=O)c1cc(-c2ccccc2)n(CC(=O)N2CCC(C)CC2)c1C.
What is the InChIKey of 2-(3-acetyl-2-methyl-5-phenylpyrrol-1-yl)-1-(4-methylpiperidin-1-yl)ethanone?
The InChIKey is DDOXGABSHASLPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2/c1-15-9-11-22(12-10-15)21(25)14-23-16(2)19(17(3)24)13-20(23)18-7-5-4-6-8-18/h4-8,13,15H,9-12,14H2,1-3H3.
What are the key properties of 2-(3-acetyl-2-methyl-5-phenylpyrrol-1-yl)-1-(4-methylpiperidin-1-yl)ethanone?
2-(3-acetyl-2-methyl-5-phenylpyrrol-1-yl)-1-(4-methylpiperidin-1-yl)ethanone has a molecular weight of 338.45 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetyl-2-methyl-5-phenylpyrrol-1-yl)-1-(4-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 4983070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).