methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate

C14H15NO2 — CID 14611450

IUPACmethyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
SMILESCOC(=O)c1cc(C)n(-c2ccccc2)c1C
InChIInChI=1S/C14H15NO2/c1-10-9-13(14(16)17-3)11(2)15(10)12-7-5-4-6-8-12/h4-9H,1-3H3
InChIKeyIJHGSIQHALOUBQ-UHFFFAOYSA-N
MW229.28 g/mol
LogP2.88
Rot. Bonds2

About methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate

methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate (PubChem CID 14611450) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
PubChem CID14611450
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Namemethyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
SMILESCOC(=O)c1cc(C)n(-c2ccccc2)c1C
InChIInChI=1S/C14H15NO2/c1-10-9-13(14(16)17-3)11(2)15(10)12-7-5-4-6-8-12/h4-9H,1-3H3
InChIKeyIJHGSIQHALOUBQ-UHFFFAOYSA-N
XLogP2.88
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)amino]carbamoyl]benzoate
CID 40714036
methyl 2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carboxylate
CID 94788727
methyl 1-(4-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carboxylate
CID 102252856
N'-(3,5-dimethoxy-4-methylbenzoyl)-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide
CID 30475355
2,5-dimethyl-1-phenyl-N-phenylmethoxypyrrole-3-carboxamide
CID 32577143
[2-oxo-2-(3-phenylpropylamino)ethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 2091356
[1-(N-methylanilino)-1-oxopropan-2-yl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 18226718
(2-oxo-2-piperidin-1-ylethyl) 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 2385297
1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[2-(2-methoxyphenyl)ethylamino]ethanone
CID 110654735
[(2S)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 7890706
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 8820589
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 2124287

Frequently Asked Questions

What is the IUPAC name of methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate?
The IUPAC name of methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate (CID 14611450) is methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate.
What is the SMILES notation for methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate?
The canonical SMILES for methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate is COC(=O)c1cc(C)n(-c2ccccc2)c1C.
What is the InChIKey of methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate?
The InChIKey is IJHGSIQHALOUBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2/c1-10-9-13(14(16)17-3)11(2)15(10)12-7-5-4-6-8-12/h4-9H,1-3H3.
What are the key properties of methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate?
methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate has a molecular weight of 229.28 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 14611450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).