2-chloro-1-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone

C18H22ClNO3 — CID 2526884

IUPAC2-chloro-1-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCOc1ccc(CCn2c(C)cc(C(=O)CCl)c2C)cc1OC
InChIInChI=1S/C18H22ClNO3/c1-12-9-15(16(21)11-19)13(2)20(12)8-7-14-5-6-17(22-3)18(10-14)23-4/h5-6,9-10H,7-8,11H2,1-4H3
InChIKeyGTRXJYISJOBLEB-UHFFFAOYSA-N
MW335.83 g/mol
LogP3.79
Rot. Bonds7

About 2-chloro-1-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone

2-chloro-1-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 2526884) has the molecular formula C18H22ClNO3 and a molecular weight of 335.83 g/mol. Its IUPAC name is 2-chloro-1-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone
PubChem CID2526884
Molecular FormulaC18H22ClNO3
Molecular Weight335.83 g/mol
Exact Mass335.13
IUPAC Name2-chloro-1-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCOc1ccc(CCn2c(C)cc(C(=O)CCl)c2C)cc1OC
InChIInChI=1S/C18H22ClNO3/c1-12-9-15(16(21)11-19)13(2)20(12)8-7-14-5-6-17(22-3)18(10-14)23-4/h5-6,9-10H,7-8,11H2,1-4H3
InChIKeyGTRXJYISJOBLEB-UHFFFAOYSA-N
XLogP3.79
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.83
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-chloro-1-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone?
The IUPAC name of 2-chloro-1-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone (CID 2526884) is 2-chloro-1-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone?
The canonical SMILES for 2-chloro-1-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone is COc1ccc(CCn2c(C)cc(C(=O)CCl)c2C)cc1OC.
What is the InChIKey of 2-chloro-1-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone?
The InChIKey is GTRXJYISJOBLEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO3/c1-12-9-15(16(21)11-19)13(2)20(12)8-7-14-5-6-17(22-3)18(10-14)23-4/h5-6,9-10H,7-8,11H2,1-4H3.
What are the key properties of 2-chloro-1-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone?
2-chloro-1-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 335.83 g/mol, XLogP of 3.79, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 2526884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).