2-methyl-1-[1-(3-phenylprop-2-ynyl)pyrrol-3-yl]propan-1-one

C17H17NO — CID 79108641

IUPAC2-methyl-1-[1-(3-phenylprop-2-ynyl)pyrrol-3-yl]propan-1-one
SMILESCC(C)C(=O)c1ccn(CC#Cc2ccccc2)c1
InChIInChI=1S/C17H17NO/c1-14(2)17(19)16-10-12-18(13-16)11-6-9-15-7-4-3-5-8-15/h3-5,7-8,10,12-14H,11H2,1-2H3
InChIKeyNVQDTZKZSKVLGN-UHFFFAOYSA-N
MW251.33 g/mol
LogP3.38
Rot. Bonds3

About 2-methyl-1-[1-(3-phenylprop-2-ynyl)pyrrol-3-yl]propan-1-one

2-methyl-1-[1-(3-phenylprop-2-ynyl)pyrrol-3-yl]propan-1-one (PubChem CID 79108641) has the molecular formula C17H17NO and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-methyl-1-[1-(3-phenylprop-2-ynyl)pyrrol-3-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[1-(3-phenylprop-2-ynyl)pyrrol-3-yl]propan-1-one
PubChem CID79108641
Molecular FormulaC17H17NO
Molecular Weight251.33 g/mol
Exact Mass251.13
IUPAC Name2-methyl-1-[1-(3-phenylprop-2-ynyl)pyrrol-3-yl]propan-1-one
SMILESCC(C)C(=O)c1ccn(CC#Cc2ccccc2)c1
InChIInChI=1S/C17H17NO/c1-14(2)17(19)16-10-12-18(13-16)11-6-9-15-7-4-3-5-8-15/h3-5,7-8,10,12-14H,11H2,1-2H3
InChIKeyNVQDTZKZSKVLGN-UHFFFAOYSA-N
XLogP3.38
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3-phenylprop-2-ynyl)pyrrole-3-carboxylic acid
CID 79104144
2-[3-(2-methylpropanoyl)pyrrol-1-yl]acetonitrile
CID 79109579
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-(3-methoxypropyl)pyrrol-3-yl]-2-methylpropan-1-one
CID 79108839
1-[1-(2,3-dichloroprop-2-enyl)pyrrol-3-yl]-2-methylpropan-1-one
CID 79172982
3-methyl-4-[[3-(2-methylpropanoyl)pyrrol-1-yl]methyl]benzonitrile
CID 114484990
butyl 2-[3-(2-methylpropanoyl)pyrrol-1-yl]acetate
CID 79109453
1-[1-[(3-bromophenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-one
CID 79108990
2-methyl-1-[1-[(2,4,6-trimethylphenyl)methyl]pyrrol-3-yl]propan-1-one
CID 79107999
2-methyl-1-[1-[(3-propan-2-ylimidazol-4-yl)methyl]pyrrol-3-yl]propan-1-one
CID 79108001
1-[1-[2-(azepan-1-yl)-2-oxoethyl]pyrrol-3-yl]-2-methylpropan-1-one
CID 79097587

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[1-(3-phenylprop-2-ynyl)pyrrol-3-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[1-(3-phenylprop-2-ynyl)pyrrol-3-yl]propan-1-one (CID 79108641) is 2-methyl-1-[1-(3-phenylprop-2-ynyl)pyrrol-3-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[1-(3-phenylprop-2-ynyl)pyrrol-3-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[1-(3-phenylprop-2-ynyl)pyrrol-3-yl]propan-1-one is CC(C)C(=O)c1ccn(CC#Cc2ccccc2)c1.
What is the InChIKey of 2-methyl-1-[1-(3-phenylprop-2-ynyl)pyrrol-3-yl]propan-1-one?
The InChIKey is NVQDTZKZSKVLGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO/c1-14(2)17(19)16-10-12-18(13-16)11-6-9-15-7-4-3-5-8-15/h3-5,7-8,10,12-14H,11H2,1-2H3.
What are the key properties of 2-methyl-1-[1-(3-phenylprop-2-ynyl)pyrrol-3-yl]propan-1-one?
2-methyl-1-[1-(3-phenylprop-2-ynyl)pyrrol-3-yl]propan-1-one has a molecular weight of 251.33 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[1-(3-phenylprop-2-ynyl)pyrrol-3-yl]propan-1-one is sourced from PubChem (CID 79108641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).