1-[3-[(2,5-dimethylpyrrol-1-yl)methyl]phenyl]ethanone

C15H17NO — CID 135176722

IUPAC1-[3-[(2,5-dimethylpyrrol-1-yl)methyl]phenyl]ethanone
SMILESCC(=O)c1cccc(Cn2c(C)ccc2C)c1
InChIInChI=1S/C15H17NO/c1-11-7-8-12(2)16(11)10-14-5-4-6-15(9-14)13(3)17/h4-9H,10H2,1-3H3
InChIKeyNDHBCHKXDAXYOZ-UHFFFAOYSA-N
MW227.31 g/mol
LogP3.36
Rot. Bonds3

About 1-[3-[(2,5-dimethylpyrrol-1-yl)methyl]phenyl]ethanone

1-[3-[(2,5-dimethylpyrrol-1-yl)methyl]phenyl]ethanone (PubChem CID 135176722) has the molecular formula C15H17NO and a molecular weight of 227.31 g/mol. Its IUPAC name is 1-[3-[(2,5-dimethylpyrrol-1-yl)methyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[(2,5-dimethylpyrrol-1-yl)methyl]phenyl]ethanone
PubChem CID135176722
Molecular FormulaC15H17NO
Molecular Weight227.31 g/mol
Exact Mass227.13
IUPAC Name1-[3-[(2,5-dimethylpyrrol-1-yl)methyl]phenyl]ethanone
SMILESCC(=O)c1cccc(Cn2c(C)ccc2C)c1
InChIInChI=1S/C15H17NO/c1-11-7-8-12(2)16(11)10-14-5-4-6-15(9-14)13(3)17/h4-9H,10H2,1-3H3
InChIKeyNDHBCHKXDAXYOZ-UHFFFAOYSA-N
XLogP3.36
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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1-(3-prop-2-ynylphenyl)ethanone
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1-[3-[[(5S)-9-[(3-methylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methyl]phenyl]ethanone
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1-[3-[(3-chlorophenyl)methyl]phenyl]ethanone
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CID 142383024

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2,5-dimethylpyrrol-1-yl)methyl]phenyl]ethanone?
The IUPAC name of 1-[3-[(2,5-dimethylpyrrol-1-yl)methyl]phenyl]ethanone (CID 135176722) is 1-[3-[(2,5-dimethylpyrrol-1-yl)methyl]phenyl]ethanone.
What is the SMILES notation for 1-[3-[(2,5-dimethylpyrrol-1-yl)methyl]phenyl]ethanone?
The canonical SMILES for 1-[3-[(2,5-dimethylpyrrol-1-yl)methyl]phenyl]ethanone is CC(=O)c1cccc(Cn2c(C)ccc2C)c1.
What is the InChIKey of 1-[3-[(2,5-dimethylpyrrol-1-yl)methyl]phenyl]ethanone?
The InChIKey is NDHBCHKXDAXYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO/c1-11-7-8-12(2)16(11)10-14-5-4-6-15(9-14)13(3)17/h4-9H,10H2,1-3H3.
What are the key properties of 1-[3-[(2,5-dimethylpyrrol-1-yl)methyl]phenyl]ethanone?
1-[3-[(2,5-dimethylpyrrol-1-yl)methyl]phenyl]ethanone has a molecular weight of 227.31 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2,5-dimethylpyrrol-1-yl)methyl]phenyl]ethanone is sourced from PubChem (CID 135176722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).