1-pyridin-3-ylethyl 4-bromo-1-methylpyrrole-2-carboxylate

C13H13BrN2O2 — CID 86813324

IUPAC1-pyridin-3-ylethyl 4-bromo-1-methylpyrrole-2-carboxylate
SMILESCC(OC(=O)c1cc(Br)cn1C)c1cccnc1
InChIInChI=1S/C13H13BrN2O2/c1-9(10-4-3-5-15-7-10)18-13(17)12-6-11(14)8-16(12)2/h3-9H,1-2H3
InChIKeyCMRNBMCXFMIVRB-UHFFFAOYSA-N
MW309.16 g/mol
LogP3.10
Rot. Bonds3

About 1-pyridin-3-ylethyl 4-bromo-1-methylpyrrole-2-carboxylate

1-pyridin-3-ylethyl 4-bromo-1-methylpyrrole-2-carboxylate (PubChem CID 86813324) has the molecular formula C13H13BrN2O2 and a molecular weight of 309.16 g/mol. Its IUPAC name is 1-pyridin-3-ylethyl 4-bromo-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name1-pyridin-3-ylethyl 4-bromo-1-methylpyrrole-2-carboxylate
PubChem CID86813324
Molecular FormulaC13H13BrN2O2
Molecular Weight309.16 g/mol
Exact Mass308.02
IUPAC Name1-pyridin-3-ylethyl 4-bromo-1-methylpyrrole-2-carboxylate
SMILESCC(OC(=O)c1cc(Br)cn1C)c1cccnc1
InChIInChI=1S/C13H13BrN2O2/c1-9(10-4-3-5-15-7-10)18-13(17)12-6-11(14)8-16(12)2/h3-9H,1-2H3
InChIKeyCMRNBMCXFMIVRB-UHFFFAOYSA-N
XLogP3.10
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-pyridin-3-ylethyl 4-bromo-1-methylpyrrole-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

Related Compounds

[(1S)-1-pyridin-3-ylethyl] 4-formylbenzoate
CID 95346451
1-pyridin-3-ylethyl 1-methylpiperidine-2-carboxylate
CID 75468083
1-pyridin-3-ylethyl 3-methyl-4-(1,2,4-triazol-1-yl)benzoate
CID 154749513
1-pyridin-3-ylethyl adamantane-1-carboxylate
CID 23355085
3-[(1S)-1-propan-2-yloxyethyl]pyridine
CID 134380003
3-(1-pyridin-3-ylethoxy)benzaldehyde
CID 82037066
4-bromo-N-(1-pyridin-3-ylethyl)benzamide
CID 18162969
[(1S)-1-pyridin-3-ylethyl] N-[2-[(1-hydroxy-6-sulfanylidenepyridine-2-carbonyl)amino]ethyl]carbamate
CID 59585193
1-pyridin-3-ylethyl 4-(1,3-thiazol-2-ylsulfamoyl)benzoate
CID 71848758
5-bromo-2-hydroxy-N-(1-pyridin-3-ylethyl)benzamide
CID 103604669
4-bromo-1-propan-2-yl-N-(2-pyridin-3-ylethyl)pyrrole-2-carboxamide
CID 60914798
[(1R)-1-pyridin-3-ylethyl] N-[5-(5-bromo-6-methyl-2-pyridinyl)-3-methyl-1,2-oxazol-4-yl]carbamate
CID 170081316

Frequently Asked Questions

What is the IUPAC name of 1-pyridin-3-ylethyl 4-bromo-1-methylpyrrole-2-carboxylate?
The IUPAC name of 1-pyridin-3-ylethyl 4-bromo-1-methylpyrrole-2-carboxylate (CID 86813324) is 1-pyridin-3-ylethyl 4-bromo-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for 1-pyridin-3-ylethyl 4-bromo-1-methylpyrrole-2-carboxylate?
The canonical SMILES for 1-pyridin-3-ylethyl 4-bromo-1-methylpyrrole-2-carboxylate is CC(OC(=O)c1cc(Br)cn1C)c1cccnc1.
What is the InChIKey of 1-pyridin-3-ylethyl 4-bromo-1-methylpyrrole-2-carboxylate?
The InChIKey is CMRNBMCXFMIVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2/c1-9(10-4-3-5-15-7-10)18-13(17)12-6-11(14)8-16(12)2/h3-9H,1-2H3.
What are the key properties of 1-pyridin-3-ylethyl 4-bromo-1-methylpyrrole-2-carboxylate?
1-pyridin-3-ylethyl 4-bromo-1-methylpyrrole-2-carboxylate has a molecular weight of 309.16 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyridin-3-ylethyl 4-bromo-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 86813324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).