ethyl 5-acetyl-4-methyl-1H-pyrrole-3-carboxylate

C10H13NO3 — CID 44718470

IUPACethyl 5-acetyl-4-methyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c[nH]c(C(C)=O)c1C
InChIInChI=1S/C10H13NO3/c1-4-14-10(13)8-5-11-9(6(8)2)7(3)12/h5,11H,4H2,1-3H3
InChIKeyBCGJEZGUHHJKPJ-UHFFFAOYSA-N
MW195.22 g/mol
LogP1.70
Rot. Bonds3

About ethyl 5-acetyl-4-methyl-1H-pyrrole-3-carboxylate

ethyl 5-acetyl-4-methyl-1H-pyrrole-3-carboxylate (PubChem CID 44718470) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is ethyl 5-acetyl-4-methyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-4-methyl-1H-pyrrole-3-carboxylate
PubChem CID44718470
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Nameethyl 5-acetyl-4-methyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c[nH]c(C(C)=O)c1C
InChIInChI=1S/C10H13NO3/c1-4-14-10(13)8-5-11-9(6(8)2)7(3)12/h5,11H,4H2,1-3H3
InChIKeyBCGJEZGUHHJKPJ-UHFFFAOYSA-N
XLogP1.70
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl 5-acetyl-4-methyl-1H-pyrrole-3-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 5-[(Z)-hydroxyiminomethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 136759288
diethyl 2-ethyl-1H-pyrrole-3,4-dicarboxylate
CID 121015698
ethyl 5-fluoro-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate
CID 57360922
ethyl 3-methyl-4-(thiophene-2-carbonyl)-1H-pyrrole-2-carboxylate
CID 102534196
ethyl 3,4-dichloro-1H-pyrrole-2-carboxylate
CID 130007030
ethyl 4-ethyl-5-iodo-1H-pyrrole-3-carboxylate
CID 132992464
ethyl 3,4-difluoro-1H-pyrrole-2-carboxylate
CID 164851464
ethyl 6-chloro-5-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate
CID 134667746
ethyl 4-butyl-3-methyl-1H-pyrrole-2-carboxylate
CID 10878397
ethyl 4-hydroxy-1H-indole-3-carboxylate
CID 13186947
ethyl 1H-indole-3-carboxylate;hydrate;hydrochloride
CID 141063038
ethyl 5-acetyl-1H-pyrrole-3-carboxylate
CID 58465732

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-4-methyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-acetyl-4-methyl-1H-pyrrole-3-carboxylate (CID 44718470) is ethyl 5-acetyl-4-methyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-4-methyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-acetyl-4-methyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c[nH]c(C(C)=O)c1C.
What is the InChIKey of ethyl 5-acetyl-4-methyl-1H-pyrrole-3-carboxylate?
The InChIKey is BCGJEZGUHHJKPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3/c1-4-14-10(13)8-5-11-9(6(8)2)7(3)12/h5,11H,4H2,1-3H3.
What are the key properties of ethyl 5-acetyl-4-methyl-1H-pyrrole-3-carboxylate?
ethyl 5-acetyl-4-methyl-1H-pyrrole-3-carboxylate has a molecular weight of 195.22 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-4-methyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 44718470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).