2-chloro-1-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]ethanone

C16H19ClN2O — CID 23008552

IUPAC2-chloro-1-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CCl)c(C)n1-c1ccc(N(C)C)cc1
InChIInChI=1S/C16H19ClN2O/c1-11-9-15(16(20)10-17)12(2)19(11)14-7-5-13(6-8-14)18(3)4/h5-9H,10H2,1-4H3
InChIKeyIPGOUWQAMUZXMO-UHFFFAOYSA-N
MW290.79 g/mol
LogP3.58
Rot. Bonds4

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

2-chloro-1-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 23008552) has the molecular formula C16H19ClN2O and a molecular weight of 290.79 g/mol. Its IUPAC name is 2-chloro-1-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]ethanone
PubChem CID23008552
Molecular FormulaC16H19ClN2O
Molecular Weight290.79 g/mol
Exact Mass290.12
IUPAC Name2-chloro-1-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CCl)c(C)n1-c1ccc(N(C)C)cc1
InChIInChI=1S/C16H19ClN2O/c1-11-9-15(16(20)10-17)12(2)19(11)14-7-5-13(6-8-14)18(3)4/h5-9H,10H2,1-4H3
InChIKeyIPGOUWQAMUZXMO-UHFFFAOYSA-N
XLogP3.58
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.79
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-chloro-1-[1-(3-iodo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 114257777
2-chloro-1-[2,5-dimethyl-1-(4-propan-2-yloxyphenyl)pyrrol-3-yl]ethanone
CID 43328519
1-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-chloroethanone
CID 2125349
2-amino-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 152935672
1-[1-(4-bromo-3-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-2-chloroethanone
CID 79758052
1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-iodoethanone
CID 90316003
4-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]-N-[1-(4-cyanophenyl)-2,5-dimethylpyrrol-3-yl]benzonitrilium
CID 153386899
3-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-3-oxopropanenitrile
CID 2478622
methyl 4-[3-[2-[3-(dimethylamino)phenoxy]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 73058443
1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(methylamino)ethanone
CID 53355375
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 8820589
1-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-2-[methyl(propyl)amino]ethanone
CID 53356024

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]ethanone?
The IUPAC name of 2-chloro-1-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]ethanone (CID 23008552) is 2-chloro-1-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]ethanone?
The canonical SMILES for 2-chloro-1-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]ethanone is Cc1cc(C(=O)CCl)c(C)n1-c1ccc(N(C)C)cc1.
What is the InChIKey of 2-chloro-1-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]ethanone?
The InChIKey is IPGOUWQAMUZXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O/c1-11-9-15(16(20)10-17)12(2)19(11)14-7-5-13(6-8-14)18(3)4/h5-9H,10H2,1-4H3.
What are the key properties of 2-chloro-1-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]ethanone?
2-chloro-1-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 290.79 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 23008552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).