ethyl 3-(4-bromophenyl)-1-methyl-4-pyridin-4-ylpyrrole-2-carboxylate

C19H17BrN2O2 — CID 59988450

IUPACethyl 3-(4-bromophenyl)-1-methyl-4-pyridin-4-ylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Br)cc2)c(-c2ccncc2)cn1C
InChIInChI=1S/C19H17BrN2O2/c1-3-24-19(23)18-17(14-4-6-15(20)7-5-14)16(12-22(18)2)13-8-10-21-11-9-13/h4-12H,3H2,1-2H3
InChIKeyYHKVXYPFNRQMOQ-UHFFFAOYSA-N
MW385.26 g/mol
LogP4.69
Rot. Bonds4

About ethyl 3-(4-bromophenyl)-1-methyl-4-pyridin-4-ylpyrrole-2-carboxylate

ethyl 3-(4-bromophenyl)-1-methyl-4-pyridin-4-ylpyrrole-2-carboxylate (PubChem CID 59988450) has the molecular formula C19H17BrN2O2 and a molecular weight of 385.26 g/mol. Its IUPAC name is ethyl 3-(4-bromophenyl)-1-methyl-4-pyridin-4-ylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-bromophenyl)-1-methyl-4-pyridin-4-ylpyrrole-2-carboxylate
PubChem CID59988450
Molecular FormulaC19H17BrN2O2
Molecular Weight385.26 g/mol
Exact Mass384.05
IUPAC Nameethyl 3-(4-bromophenyl)-1-methyl-4-pyridin-4-ylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Br)cc2)c(-c2ccncc2)cn1C
InChIInChI=1S/C19H17BrN2O2/c1-3-24-19(23)18-17(14-4-6-15(20)7-5-14)16(12-22(18)2)13-8-10-21-11-9-13/h4-12H,3H2,1-2H3
InChIKeyYHKVXYPFNRQMOQ-UHFFFAOYSA-N
XLogP4.69
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.26
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-bromophenyl)-1-methyl-4-pyridin-4-ylpyrrole-2-carboxylate?
The IUPAC name of ethyl 3-(4-bromophenyl)-1-methyl-4-pyridin-4-ylpyrrole-2-carboxylate (CID 59988450) is ethyl 3-(4-bromophenyl)-1-methyl-4-pyridin-4-ylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-(4-bromophenyl)-1-methyl-4-pyridin-4-ylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-(4-bromophenyl)-1-methyl-4-pyridin-4-ylpyrrole-2-carboxylate is CCOC(=O)c1c(-c2ccc(Br)cc2)c(-c2ccncc2)cn1C.
What is the InChIKey of ethyl 3-(4-bromophenyl)-1-methyl-4-pyridin-4-ylpyrrole-2-carboxylate?
The InChIKey is YHKVXYPFNRQMOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN2O2/c1-3-24-19(23)18-17(14-4-6-15(20)7-5-14)16(12-22(18)2)13-8-10-21-11-9-13/h4-12H,3H2,1-2H3.
What are the key properties of ethyl 3-(4-bromophenyl)-1-methyl-4-pyridin-4-ylpyrrole-2-carboxylate?
ethyl 3-(4-bromophenyl)-1-methyl-4-pyridin-4-ylpyrrole-2-carboxylate has a molecular weight of 385.26 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-bromophenyl)-1-methyl-4-pyridin-4-ylpyrrole-2-carboxylate is sourced from PubChem (CID 59988450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).