2-chloro-1-[1-[(3-ethyl-2-pyridinyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone

C16H19ClN2O — CID 82748548

IUPAC2-chloro-1-[1-[(3-ethyl-2-pyridinyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCCc1cccnc1Cn1c(C)cc(C(=O)CCl)c1C
InChIInChI=1S/C16H19ClN2O/c1-4-13-6-5-7-18-15(13)10-19-11(2)8-14(12(19)3)16(20)9-17/h5-8H,4,9-10H2,1-3H3
InChIKeyLPMWPQOSNYLQDK-UHFFFAOYSA-N
MW290.79 g/mol
LogP3.53
Rot. Bonds5

About 2-chloro-1-[1-[(3-ethyl-2-pyridinyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone

2-chloro-1-[1-[(3-ethyl-2-pyridinyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 82748548) has the molecular formula C16H19ClN2O and a molecular weight of 290.79 g/mol. Its IUPAC name is 2-chloro-1-[1-[(3-ethyl-2-pyridinyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[1-[(3-ethyl-2-pyridinyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone
PubChem CID82748548
Molecular FormulaC16H19ClN2O
Molecular Weight290.79 g/mol
Exact Mass290.12
IUPAC Name2-chloro-1-[1-[(3-ethyl-2-pyridinyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCCc1cccnc1Cn1c(C)cc(C(=O)CCl)c1C
InChIInChI=1S/C16H19ClN2O/c1-4-13-6-5-7-18-15(13)10-19-11(2)8-14(12(19)3)16(20)9-17/h5-8H,4,9-10H2,1-3H3
InChIKeyLPMWPQOSNYLQDK-UHFFFAOYSA-N
XLogP3.53
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.79
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-1-[2,5-dimethyl-1-[(3-methyl-2-pyridinyl)methyl]pyrrol-3-yl]ethanone
CID 63306610
2-chloro-1-[1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 106303213
2-chloro-1-[2,5-dimethyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrrol-3-yl]ethanone
CID 54962460
2-chloro-1-[2,5-dimethyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrol-3-yl]ethanone
CID 63280725
1-[(3-ethyl-2-pyridinyl)methyl]-2,4-dimethyl-6-oxopyridine-3-carboxylic acid
CID 82729517
[2-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 7867612
1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-chloroethanone
CID 2412322
7-[(3-ethyl-2-pyridinyl)methyl]-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine
CID 82730631
2-[(3-chloro-5-phenyl-1,2,4-triazol-4-yl)methyl]-3-ethylpyridine
CID 82735671
2-(chloromethyl)-3-[(3-ethyl-2-pyridinyl)methyl]imidazo[4,5-b]pyridine
CID 82741938
2,3-diethylpyridine
CID 14747123
[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate
CID 30886046

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[1-[(3-ethyl-2-pyridinyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone?
The IUPAC name of 2-chloro-1-[1-[(3-ethyl-2-pyridinyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone (CID 82748548) is 2-chloro-1-[1-[(3-ethyl-2-pyridinyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[1-[(3-ethyl-2-pyridinyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone?
The canonical SMILES for 2-chloro-1-[1-[(3-ethyl-2-pyridinyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone is CCc1cccnc1Cn1c(C)cc(C(=O)CCl)c1C.
What is the InChIKey of 2-chloro-1-[1-[(3-ethyl-2-pyridinyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone?
The InChIKey is LPMWPQOSNYLQDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O/c1-4-13-6-5-7-18-15(13)10-19-11(2)8-14(12(19)3)16(20)9-17/h5-8H,4,9-10H2,1-3H3.
What are the key properties of 2-chloro-1-[1-[(3-ethyl-2-pyridinyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone?
2-chloro-1-[1-[(3-ethyl-2-pyridinyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 290.79 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[1-[(3-ethyl-2-pyridinyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 82748548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).