2-cyclobutylacetyl chloride;2-cyclobutyl-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone;2,5-dimethyl-1-phenylpyrrole

C36H43ClN2O2 — CID 158109107

IUPAC2-cyclobutylacetyl chloride;2-cyclobutyl-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone;2,5-dimethyl-1-phenylpyrrole
SMILESCc1cc(C(=O)CC2CCC2)c(C)n1-c1ccccc1.Cc1ccc(C)n1-c1ccccc1.O=C(Cl)CC1CCC1
InChIInChI=1S/C18H21NO.C12H13N.C6H9ClO/c1-13-11-17(18(20)12-15-7-6-8-15)14(2)19(13)16-9-4-3-5-10-16;1-10-8-9-11(2)13(10)12-6-4-3-5-7-12;7-6(8)4-5-2-1-3-5/h3-5,9-11,15H,6-8,12H2,1-2H3;3-9H,1-2H3;5H,1-4H2
InChIKeyFQEUWAXJKZOKEV-UHFFFAOYSA-N
MW571.21 g/mol
LogP9.50
Rot. Bonds7

About 2-cyclobutylacetyl chloride;2-cyclobutyl-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone;2,5-dimethyl-1-phenylpyrrole

2-cyclobutylacetyl chloride;2-cyclobutyl-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone;2,5-dimethyl-1-phenylpyrrole (PubChem CID 158109107) has the molecular formula C36H43ClN2O2 and a molecular weight of 571.21 g/mol. Its IUPAC name is 2-cyclobutylacetyl chloride;2-cyclobutyl-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone;2,5-dimethyl-1-phenylpyrrole.

Molecular Properties

Compound Name2-cyclobutylacetyl chloride;2-cyclobutyl-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone;2,5-dimethyl-1-phenylpyrrole
PubChem CID158109107
Molecular FormulaC36H43ClN2O2
Molecular Weight571.21 g/mol
Exact Mass570.30
IUPAC Name2-cyclobutylacetyl chloride;2-cyclobutyl-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone;2,5-dimethyl-1-phenylpyrrole
SMILESCc1cc(C(=O)CC2CCC2)c(C)n1-c1ccccc1.Cc1ccc(C)n1-c1ccccc1.O=C(Cl)CC1CCC1
InChIInChI=1S/C18H21NO.C12H13N.C6H9ClO/c1-13-11-17(18(20)12-15-7-6-8-15)14(2)19(13)16-9-4-3-5-10-16;1-10-8-9-11(2)13(10)12-6-4-3-5-7-12;7-6(8)4-5-2-1-3-5/h3-5,9-11,15H,6-8,12H2,1-2H3;3-9H,1-2H3;5H,1-4H2
InChIKeyFQEUWAXJKZOKEV-UHFFFAOYSA-N
XLogP9.50
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.21
LogP ≤ 59.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-piperidin-4-ylethanone
CID 148921903
(4-aminopiperidin-1-yl)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methanone
CID 119372805
2,5-dimethyl-1-phenyl-N-(piperidin-3-ylmethyl)pyrrole-3-carboxamide
CID 119459788
2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
CID 31931671
2-cyclobutyl-1-(2-methylphenyl)ethanone
CID 65460155
(2,5-dimethyl-1-phenylpyrrol-3-yl)-(3,5-dimethylpiperidin-1-yl)methanone
CID 46798353
3-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]-8-ethyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 7175038
(2R)-1-(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 119370736
2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
CID 8717211
2-[(2-chlorophenyl)methylamino]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
CID 110654722
2,5-dimethyl-1-phenyl-N-(2-piperidin-3-ylethyl)pyrrole-3-carboxamide;hydrochloride
CID 119554950
2-(4-chloroanilino)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
CID 110654783

Frequently Asked Questions

What is the IUPAC name of 2-cyclobutylacetyl chloride;2-cyclobutyl-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone;2,5-dimethyl-1-phenylpyrrole?
The IUPAC name of 2-cyclobutylacetyl chloride;2-cyclobutyl-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone;2,5-dimethyl-1-phenylpyrrole (CID 158109107) is 2-cyclobutylacetyl chloride;2-cyclobutyl-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone;2,5-dimethyl-1-phenylpyrrole.
What is the SMILES notation for 2-cyclobutylacetyl chloride;2-cyclobutyl-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone;2,5-dimethyl-1-phenylpyrrole?
The canonical SMILES for 2-cyclobutylacetyl chloride;2-cyclobutyl-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone;2,5-dimethyl-1-phenylpyrrole is Cc1cc(C(=O)CC2CCC2)c(C)n1-c1ccccc1.Cc1ccc(C)n1-c1ccccc1.O=C(Cl)CC1CCC1.
What is the InChIKey of 2-cyclobutylacetyl chloride;2-cyclobutyl-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone;2,5-dimethyl-1-phenylpyrrole?
The InChIKey is FQEUWAXJKZOKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO.C12H13N.C6H9ClO/c1-13-11-17(18(20)12-15-7-6-8-15)14(2)19(13)16-9-4-3-5-10-16;1-10-8-9-11(2)13(10)12-6-4-3-5-7-12;7-6(8)4-5-2-1-3-5/h3-5,9-11,15H,6-8,12H2,1-2H3;3-9H,1-2H3;5H,1-4H2.
What are the key properties of 2-cyclobutylacetyl chloride;2-cyclobutyl-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone;2,5-dimethyl-1-phenylpyrrole?
2-cyclobutylacetyl chloride;2-cyclobutyl-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone;2,5-dimethyl-1-phenylpyrrole has a molecular weight of 571.21 g/mol, XLogP of 9.50, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclobutylacetyl chloride;2-cyclobutyl-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone;2,5-dimethyl-1-phenylpyrrole is sourced from PubChem (CID 158109107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).