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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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).