3-(2-benzyl-3-methylpyrrol-2-yl)-1-phenylpropan-1-one

C21H21NO — CID 57178769

IUPAC3-(2-benzyl-3-methylpyrrol-2-yl)-1-phenylpropan-1-one
SMILESCC1=CC=NC1(CCC(=O)c1ccccc1)Cc1ccccc1
InChIInChI=1S/C21H21NO/c1-17-13-15-22-21(17,16-18-8-4-2-5-9-18)14-12-20(23)19-10-6-3-7-11-19/h2-11,13,15H,12,14,16H2,1H3
InChIKeySRDAODBMWJLWLO-UHFFFAOYSA-N
MW303.41 g/mol
LogP4.66
Rot. Bonds6

About 3-(2-benzyl-3-methylpyrrol-2-yl)-1-phenylpropan-1-one

3-(2-benzyl-3-methylpyrrol-2-yl)-1-phenylpropan-1-one (PubChem CID 57178769) has the molecular formula C21H21NO and a molecular weight of 303.41 g/mol. Its IUPAC name is 3-(2-benzyl-3-methylpyrrol-2-yl)-1-phenylpropan-1-one.

Molecular Properties

Compound Name3-(2-benzyl-3-methylpyrrol-2-yl)-1-phenylpropan-1-one
PubChem CID57178769
Molecular FormulaC21H21NO
Molecular Weight303.41 g/mol
Exact Mass303.16
IUPAC Name3-(2-benzyl-3-methylpyrrol-2-yl)-1-phenylpropan-1-one
SMILESCC1=CC=NC1(CCC(=O)c1ccccc1)Cc1ccccc1
InChIInChI=1S/C21H21NO/c1-17-13-15-22-21(17,16-18-8-4-2-5-9-18)14-12-20(23)19-10-6-3-7-11-19/h2-11,13,15H,12,14,16H2,1H3
InChIKeySRDAODBMWJLWLO-UHFFFAOYSA-N
XLogP4.66
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2-benzyl-3-methylpyrrol-2-yl)-1-phenylpropan-1-one?
The IUPAC name of 3-(2-benzyl-3-methylpyrrol-2-yl)-1-phenylpropan-1-one (CID 57178769) is 3-(2-benzyl-3-methylpyrrol-2-yl)-1-phenylpropan-1-one.
What is the SMILES notation for 3-(2-benzyl-3-methylpyrrol-2-yl)-1-phenylpropan-1-one?
The canonical SMILES for 3-(2-benzyl-3-methylpyrrol-2-yl)-1-phenylpropan-1-one is CC1=CC=NC1(CCC(=O)c1ccccc1)Cc1ccccc1.
What is the InChIKey of 3-(2-benzyl-3-methylpyrrol-2-yl)-1-phenylpropan-1-one?
The InChIKey is SRDAODBMWJLWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO/c1-17-13-15-22-21(17,16-18-8-4-2-5-9-18)14-12-20(23)19-10-6-3-7-11-19/h2-11,13,15H,12,14,16H2,1H3.
What are the key properties of 3-(2-benzyl-3-methylpyrrol-2-yl)-1-phenylpropan-1-one?
3-(2-benzyl-3-methylpyrrol-2-yl)-1-phenylpropan-1-one has a molecular weight of 303.41 g/mol, XLogP of 4.66, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-benzyl-3-methylpyrrol-2-yl)-1-phenylpropan-1-one is sourced from PubChem (CID 57178769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).