2-chloro-1-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]ethanone

C17H20ClNO — CID 2120060

IUPAC2-chloro-1-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CCl)c(C)n1-c1ccc(C(C)C)cc1
InChIInChI=1S/C17H20ClNO/c1-11(2)14-5-7-15(8-6-14)19-12(3)9-16(13(19)4)17(20)10-18/h5-9,11H,10H2,1-4H3
InChIKeyUIEAVSMWTIFBQX-UHFFFAOYSA-N
MW289.81 g/mol
LogP4.64
Rot. Bonds4

About 2-chloro-1-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]ethanone

2-chloro-1-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]ethanone (PubChem CID 2120060) has the molecular formula C17H20ClNO and a molecular weight of 289.81 g/mol. Its IUPAC name is 2-chloro-1-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]ethanone
PubChem CID2120060
Molecular FormulaC17H20ClNO
Molecular Weight289.81 g/mol
Exact Mass289.12
IUPAC Name2-chloro-1-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CCl)c(C)n1-c1ccc(C(C)C)cc1
InChIInChI=1S/C17H20ClNO/c1-11(2)14-5-7-15(8-6-14)19-12(3)9-16(13(19)4)17(20)10-18/h5-9,11H,10H2,1-4H3
InChIKeyUIEAVSMWTIFBQX-UHFFFAOYSA-N
XLogP4.64
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.81
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-chloro-1-[2,5-dimethyl-1-(2-phenylethyl)-1H-pyrrol-3-yl]ethan-1-one
CID 1536623
N-(4-Acetylphenyl)-2,5-dimethylpyrrole
CID 522805
2-Methyl-1-p-tolyl-1,5,6,7-tetrahydro-indol-4-one
CID 2998089
1-[2,5-Dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-piperidylethan-1-one
CID 4095895
2-chloro-1-[1-(3-chloro-4-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]ethan-1-one
CID 705252
2-chloro-1-[1-(3-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]ethanone
CID 705254
2-Chloro-1-[1-(4-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]ethan-1-one
CID 1537098
1-[4-(2-methyl-5-phenyl-1H-pyrrol-1-yl)phenyl]ethanone
CID 846102
2-chloro-1-(1-ethyl-2-phenyl-1H-indol-3-yl)ethanone
CID 2378273
2-chloro-1-(1-methyl-2-phenyl-1H-indol-3-yl)ethan-1-one
CID 2387018
2-chloro-1-{1-[2-(4-fluorophenyl)ethyl]-2,5-dimethyl-1H-pyrrol-3-yl}ethan-1-one
CID 2442137
2-chloro-1-{1-[2-(4-chlorophenyl)ethyl]-2,5-dimethyl-1H-pyrrol-3-yl}ethan-1-one
CID 2442307

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]ethanone?
The IUPAC name of 2-chloro-1-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]ethanone (CID 2120060) is 2-chloro-1-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]ethanone?
The canonical SMILES for 2-chloro-1-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]ethanone is Cc1cc(C(=O)CCl)c(C)n1-c1ccc(C(C)C)cc1.
What is the InChIKey of 2-chloro-1-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]ethanone?
The InChIKey is UIEAVSMWTIFBQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO/c1-11(2)14-5-7-15(8-6-14)19-12(3)9-16(13(19)4)17(20)10-18/h5-9,11H,10H2,1-4H3.
What are the key properties of 2-chloro-1-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]ethanone?
2-chloro-1-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]ethanone has a molecular weight of 289.81 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]ethanone is sourced from PubChem (CID 2120060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).