1-[1-[(3,4-dimethylphenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-one

C17H21NO — CID 79109317

IUPAC1-[1-[(3,4-dimethylphenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-one
SMILESCc1ccc(Cn2ccc(C(=O)C(C)C)c2)cc1C
InChIInChI=1S/C17H21NO/c1-12(2)17(19)16-7-8-18(11-16)10-15-6-5-13(3)14(4)9-15/h5-9,11-12H,10H2,1-4H3
InChIKeyVEEMALWPUBZNJB-UHFFFAOYSA-N
MW255.36 g/mol
LogP3.99
Rot. Bonds4

About 1-[1-[(3,4-dimethylphenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-one

1-[1-[(3,4-dimethylphenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-one (PubChem CID 79109317) has the molecular formula C17H21NO and a molecular weight of 255.36 g/mol. Its IUPAC name is 1-[1-[(3,4-dimethylphenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[1-[(3,4-dimethylphenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-one
PubChem CID79109317
Molecular FormulaC17H21NO
Molecular Weight255.36 g/mol
Exact Mass255.16
IUPAC Name1-[1-[(3,4-dimethylphenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-one
SMILESCc1ccc(Cn2ccc(C(=O)C(C)C)c2)cc1C
InChIInChI=1S/C17H21NO/c1-12(2)17(19)16-7-8-18(11-16)10-15-6-5-13(3)14(4)9-15/h5-9,11-12H,10H2,1-4H3
InChIKeyVEEMALWPUBZNJB-UHFFFAOYSA-N
XLogP3.99
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-[(3,4-dimethylphenyl)methyl]pyrrol-3-yl]ethanone
CID 79107037
1-[1-[(5-fluoro-2-methylphenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-one
CID 105372607
2-methyl-1-[1-[(2,4,6-trimethylphenyl)methyl]pyrrol-3-yl]propan-1-one
CID 79107999
3-methyl-4-[[3-(2-methylpropanoyl)pyrrol-1-yl]methyl]benzonitrile
CID 114484990
2-methyl-1-[1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyrrol-3-yl]propan-1-one
CID 79109764
1-[(3,4-dimethylphenyl)methyl]pyrrole-3-carbaldehyde
CID 66409232
1-[1-[(5-chloro-2-fluorophenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-one
CID 103047355
1-[1-(2-hydroxypropyl)pyrrol-3-yl]-2-methylpropan-1-one
CID 79097506
1-[1-[(2-fluorophenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-one
CID 79109445
1-[1-(2,3-dichloroprop-2-enyl)pyrrol-3-yl]-2-methylpropan-1-one
CID 79172982
2-methyl-1-[1-[(1-methyltriazol-4-yl)methyl]pyrrol-3-yl]propan-1-one
CID 107045406
1-[1-[(1-ethylimidazol-2-yl)methyl]pyrrol-3-yl]-2-methylpropan-1-one
CID 79108153

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3,4-dimethylphenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[1-[(3,4-dimethylphenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-one (CID 79109317) is 1-[1-[(3,4-dimethylphenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[1-[(3,4-dimethylphenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[1-[(3,4-dimethylphenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-one is Cc1ccc(Cn2ccc(C(=O)C(C)C)c2)cc1C.
What is the InChIKey of 1-[1-[(3,4-dimethylphenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-one?
The InChIKey is VEEMALWPUBZNJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO/c1-12(2)17(19)16-7-8-18(11-16)10-15-6-5-13(3)14(4)9-15/h5-9,11-12H,10H2,1-4H3.
What are the key properties of 1-[1-[(3,4-dimethylphenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-one?
1-[1-[(3,4-dimethylphenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-one has a molecular weight of 255.36 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3,4-dimethylphenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-one is sourced from PubChem (CID 79109317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).