methyl 1-(2-pyridin-4-ylethyl)pyrrole-2-carboxylate

C13H14N2O2 — CID 154695254

IUPACmethyl 1-(2-pyridin-4-ylethyl)pyrrole-2-carboxylate
SMILESCOC(=O)c1cccn1CCc1ccncc1
InChIInChI=1S/C13H14N2O2/c1-17-13(16)12-3-2-9-15(12)10-6-11-4-7-14-8-5-11/h2-5,7-9H,6,10H2,1H3
InChIKeyANWUNMKYQDYVBZ-UHFFFAOYSA-N
MW230.27 g/mol
LogP1.91
Rot. Bonds4

About methyl 1-(2-pyridin-4-ylethyl)pyrrole-2-carboxylate

methyl 1-(2-pyridin-4-ylethyl)pyrrole-2-carboxylate (PubChem CID 154695254) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is methyl 1-(2-pyridin-4-ylethyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-pyridin-4-ylethyl)pyrrole-2-carboxylate
PubChem CID154695254
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Namemethyl 1-(2-pyridin-4-ylethyl)pyrrole-2-carboxylate
SMILESCOC(=O)c1cccn1CCc1ccncc1
InChIInChI=1S/C13H14N2O2/c1-17-13(16)12-3-2-9-15(12)10-6-11-4-7-14-8-5-11/h2-5,7-9H,6,10H2,1H3
InChIKeyANWUNMKYQDYVBZ-UHFFFAOYSA-N
XLogP1.91
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 1-(2-pyridin-4-ylethyl)pyrrole-2-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-pyridin-4-ylethyl)pyrrole-2-carboxylate?
The IUPAC name of methyl 1-(2-pyridin-4-ylethyl)pyrrole-2-carboxylate (CID 154695254) is methyl 1-(2-pyridin-4-ylethyl)pyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-(2-pyridin-4-ylethyl)pyrrole-2-carboxylate?
The canonical SMILES for methyl 1-(2-pyridin-4-ylethyl)pyrrole-2-carboxylate is COC(=O)c1cccn1CCc1ccncc1.
What is the InChIKey of methyl 1-(2-pyridin-4-ylethyl)pyrrole-2-carboxylate?
The InChIKey is ANWUNMKYQDYVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-17-13(16)12-3-2-9-15(12)10-6-11-4-7-14-8-5-11/h2-5,7-9H,6,10H2,1H3.
What are the key properties of methyl 1-(2-pyridin-4-ylethyl)pyrrole-2-carboxylate?
methyl 1-(2-pyridin-4-ylethyl)pyrrole-2-carboxylate has a molecular weight of 230.27 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-pyridin-4-ylethyl)pyrrole-2-carboxylate is sourced from PubChem (CID 154695254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).