methyl 3-chloro-6-(4-methylphenyl)-4-pyrrol-1-ylpyridine-2-carboxylate

C18H15ClN2O2 — CID 91249644

IUPACmethyl 3-chloro-6-(4-methylphenyl)-4-pyrrol-1-ylpyridine-2-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(C)cc2)cc(-n2cccc2)c1Cl
InChIInChI=1S/C18H15ClN2O2/c1-12-5-7-13(8-6-12)14-11-15(21-9-3-4-10-21)16(19)17(20-14)18(22)23-2/h3-11H,1-2H3
InChIKeyIAQVQXGYDDHGEO-UHFFFAOYSA-N
MW326.78 g/mol
LogP4.29
Rot. Bonds3

About methyl 3-chloro-6-(4-methylphenyl)-4-pyrrol-1-ylpyridine-2-carboxylate

methyl 3-chloro-6-(4-methylphenyl)-4-pyrrol-1-ylpyridine-2-carboxylate (PubChem CID 91249644) has the molecular formula C18H15ClN2O2 and a molecular weight of 326.78 g/mol. Its IUPAC name is methyl 3-chloro-6-(4-methylphenyl)-4-pyrrol-1-ylpyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-chloro-6-(4-methylphenyl)-4-pyrrol-1-ylpyridine-2-carboxylate
PubChem CID91249644
Molecular FormulaC18H15ClN2O2
Molecular Weight326.78 g/mol
Exact Mass326.08
IUPAC Namemethyl 3-chloro-6-(4-methylphenyl)-4-pyrrol-1-ylpyridine-2-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(C)cc2)cc(-n2cccc2)c1Cl
InChIInChI=1S/C18H15ClN2O2/c1-12-5-7-13(8-6-12)14-11-15(21-9-3-4-10-21)16(19)17(20-14)18(22)23-2/h3-11H,1-2H3
InChIKeyIAQVQXGYDDHGEO-UHFFFAOYSA-N
XLogP4.29
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.78
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-6-(4-methylphenyl)-4-pyrrol-1-ylpyridine-2-carboxylate?
The IUPAC name of methyl 3-chloro-6-(4-methylphenyl)-4-pyrrol-1-ylpyridine-2-carboxylate (CID 91249644) is methyl 3-chloro-6-(4-methylphenyl)-4-pyrrol-1-ylpyridine-2-carboxylate.
What is the SMILES notation for methyl 3-chloro-6-(4-methylphenyl)-4-pyrrol-1-ylpyridine-2-carboxylate?
The canonical SMILES for methyl 3-chloro-6-(4-methylphenyl)-4-pyrrol-1-ylpyridine-2-carboxylate is COC(=O)c1nc(-c2ccc(C)cc2)cc(-n2cccc2)c1Cl.
What is the InChIKey of methyl 3-chloro-6-(4-methylphenyl)-4-pyrrol-1-ylpyridine-2-carboxylate?
The InChIKey is IAQVQXGYDDHGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O2/c1-12-5-7-13(8-6-12)14-11-15(21-9-3-4-10-21)16(19)17(20-14)18(22)23-2/h3-11H,1-2H3.
What are the key properties of methyl 3-chloro-6-(4-methylphenyl)-4-pyrrol-1-ylpyridine-2-carboxylate?
methyl 3-chloro-6-(4-methylphenyl)-4-pyrrol-1-ylpyridine-2-carboxylate has a molecular weight of 326.78 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-6-(4-methylphenyl)-4-pyrrol-1-ylpyridine-2-carboxylate is sourced from PubChem (CID 91249644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).