methyl 5-bromo-1-methyl-4-phenyl-3-pyridin-4-ylpyrrole-2-carboxylate

C18H15BrN2O2 — CID 142878928

IUPACmethyl 5-bromo-1-methyl-4-phenyl-3-pyridin-4-ylpyrrole-2-carboxylate
SMILESCOC(=O)c1c(-c2ccncc2)c(-c2ccccc2)c(Br)n1C
InChIInChI=1S/C18H15BrN2O2/c1-21-16(18(22)23-2)14(13-8-10-20-11-9-13)15(17(21)19)12-6-4-3-5-7-12/h3-11H,1-2H3
InChIKeyPPRHUNWDEGVTTG-UHFFFAOYSA-N
MW371.23 g/mol
LogP4.30
Rot. Bonds3

About methyl 5-bromo-1-methyl-4-phenyl-3-pyridin-4-ylpyrrole-2-carboxylate

methyl 5-bromo-1-methyl-4-phenyl-3-pyridin-4-ylpyrrole-2-carboxylate (PubChem CID 142878928) has the molecular formula C18H15BrN2O2 and a molecular weight of 371.23 g/mol. Its IUPAC name is methyl 5-bromo-1-methyl-4-phenyl-3-pyridin-4-ylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-1-methyl-4-phenyl-3-pyridin-4-ylpyrrole-2-carboxylate
PubChem CID142878928
Molecular FormulaC18H15BrN2O2
Molecular Weight371.23 g/mol
Exact Mass370.03
IUPAC Namemethyl 5-bromo-1-methyl-4-phenyl-3-pyridin-4-ylpyrrole-2-carboxylate
SMILESCOC(=O)c1c(-c2ccncc2)c(-c2ccccc2)c(Br)n1C
InChIInChI=1S/C18H15BrN2O2/c1-21-16(18(22)23-2)14(13-8-10-20-11-9-13)15(17(21)19)12-6-4-3-5-7-12/h3-11H,1-2H3
InChIKeyPPRHUNWDEGVTTG-UHFFFAOYSA-N
XLogP4.30
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.23
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-1-methyl-4-phenyl-3-pyridin-4-ylpyrrole-2-carboxylate?
The IUPAC name of methyl 5-bromo-1-methyl-4-phenyl-3-pyridin-4-ylpyrrole-2-carboxylate (CID 142878928) is methyl 5-bromo-1-methyl-4-phenyl-3-pyridin-4-ylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 5-bromo-1-methyl-4-phenyl-3-pyridin-4-ylpyrrole-2-carboxylate?
The canonical SMILES for methyl 5-bromo-1-methyl-4-phenyl-3-pyridin-4-ylpyrrole-2-carboxylate is COC(=O)c1c(-c2ccncc2)c(-c2ccccc2)c(Br)n1C.
What is the InChIKey of methyl 5-bromo-1-methyl-4-phenyl-3-pyridin-4-ylpyrrole-2-carboxylate?
The InChIKey is PPRHUNWDEGVTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN2O2/c1-21-16(18(22)23-2)14(13-8-10-20-11-9-13)15(17(21)19)12-6-4-3-5-7-12/h3-11H,1-2H3.
What are the key properties of methyl 5-bromo-1-methyl-4-phenyl-3-pyridin-4-ylpyrrole-2-carboxylate?
methyl 5-bromo-1-methyl-4-phenyl-3-pyridin-4-ylpyrrole-2-carboxylate has a molecular weight of 371.23 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-1-methyl-4-phenyl-3-pyridin-4-ylpyrrole-2-carboxylate is sourced from PubChem (CID 142878928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).