2-phenyl-1-(3,4,5-trimethyl-1H-pyrrol-2-yl)propan-1-one

C16H19NO — CID 114028759

IUPAC2-phenyl-1-(3,4,5-trimethyl-1H-pyrrol-2-yl)propan-1-one
SMILESCc1[nH]c(C(=O)C(C)c2ccccc2)c(C)c1C
InChIInChI=1S/C16H19NO/c1-10-11(2)15(17-13(10)4)16(18)12(3)14-8-6-5-7-9-14/h5-9,12,17H,1-4H3
InChIKeyUXZAUVMUMDRLLR-UHFFFAOYSA-N
MW241.33 g/mol
LogP3.93
Rot. Bonds3

About 2-phenyl-1-(3,4,5-trimethyl-1H-pyrrol-2-yl)propan-1-one

2-phenyl-1-(3,4,5-trimethyl-1H-pyrrol-2-yl)propan-1-one (PubChem CID 114028759) has the molecular formula C16H19NO and a molecular weight of 241.33 g/mol. Its IUPAC name is 2-phenyl-1-(3,4,5-trimethyl-1H-pyrrol-2-yl)propan-1-one.

Molecular Properties

Compound Name2-phenyl-1-(3,4,5-trimethyl-1H-pyrrol-2-yl)propan-1-one
PubChem CID114028759
Molecular FormulaC16H19NO
Molecular Weight241.33 g/mol
Exact Mass241.15
IUPAC Name2-phenyl-1-(3,4,5-trimethyl-1H-pyrrol-2-yl)propan-1-one
SMILESCc1[nH]c(C(=O)C(C)c2ccccc2)c(C)c1C
InChIInChI=1S/C16H19NO/c1-10-11(2)15(17-13(10)4)16(18)12(3)14-8-6-5-7-9-14/h5-9,12,17H,1-4H3
InChIKeyUXZAUVMUMDRLLR-UHFFFAOYSA-N
XLogP3.93
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-methyl-2-phenyl-1-(3,4,5-trimethyl-1H-pyrrol-2-yl)pentan-1-one
CID 63927480
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (2S)-2-hydroxy-2-phenylacetate
CID 8647709
methyl 5-[(2S)-2-[(2S)-2-hydroxy-2-phenylacetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7821870
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(1R)-2-methyl-1-phenylpropyl]azanium
CID 9133171
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(1R)-2-methyl-1-phenylpropyl]azanium
CID 9133173
methane;(2R)-2-phenylpropanoic acid
CID 162174165
2-phenylpropanoic acid;hydrate
CID 139796091
2-phenylpropanoic acid;dihydrochloride
CID 162109025
methyl 5-[(2S)-2-[(3S)-3-acetamido-3-phenylpropanoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7132783
1-(3-methylphenyl)-2-phenylpropan-1-one
CID 13096072
1-phenylethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 16500468
ethyl 5-[(2R)-2-(benzhydrylamino)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7971122

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-1-(3,4,5-trimethyl-1H-pyrrol-2-yl)propan-1-one?
The IUPAC name of 2-phenyl-1-(3,4,5-trimethyl-1H-pyrrol-2-yl)propan-1-one (CID 114028759) is 2-phenyl-1-(3,4,5-trimethyl-1H-pyrrol-2-yl)propan-1-one.
What is the SMILES notation for 2-phenyl-1-(3,4,5-trimethyl-1H-pyrrol-2-yl)propan-1-one?
The canonical SMILES for 2-phenyl-1-(3,4,5-trimethyl-1H-pyrrol-2-yl)propan-1-one is Cc1[nH]c(C(=O)C(C)c2ccccc2)c(C)c1C.
What is the InChIKey of 2-phenyl-1-(3,4,5-trimethyl-1H-pyrrol-2-yl)propan-1-one?
The InChIKey is UXZAUVMUMDRLLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO/c1-10-11(2)15(17-13(10)4)16(18)12(3)14-8-6-5-7-9-14/h5-9,12,17H,1-4H3.
What are the key properties of 2-phenyl-1-(3,4,5-trimethyl-1H-pyrrol-2-yl)propan-1-one?
2-phenyl-1-(3,4,5-trimethyl-1H-pyrrol-2-yl)propan-1-one has a molecular weight of 241.33 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1-(3,4,5-trimethyl-1H-pyrrol-2-yl)propan-1-one is sourced from PubChem (CID 114028759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).