methyl 5-bromo-3-pyrrol-1-yl-1-benzofuran-2-carboxylate

C14H10BrNO3 — CID 653443

IUPACmethyl 5-bromo-3-pyrrol-1-yl-1-benzofuran-2-carboxylate
SMILESCOC(=O)c1oc2ccc(Br)cc2c1-n1cccc1
InChIInChI=1S/C14H10BrNO3/c1-18-14(17)13-12(16-6-2-3-7-16)10-8-9(15)4-5-11(10)19-13/h2-8H,1H3
InChIKeyNFGRNADOIZUJGR-UHFFFAOYSA-N
MW320.14 g/mol
LogP3.77
Rot. Bonds2

About methyl 5-bromo-3-pyrrol-1-yl-1-benzofuran-2-carboxylate

methyl 5-bromo-3-pyrrol-1-yl-1-benzofuran-2-carboxylate (PubChem CID 653443) has the molecular formula C14H10BrNO3 and a molecular weight of 320.14 g/mol. Its IUPAC name is methyl 5-bromo-3-pyrrol-1-yl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-3-pyrrol-1-yl-1-benzofuran-2-carboxylate
PubChem CID653443
Molecular FormulaC14H10BrNO3
Molecular Weight320.14 g/mol
Exact Mass318.98
IUPAC Namemethyl 5-bromo-3-pyrrol-1-yl-1-benzofuran-2-carboxylate
SMILESCOC(=O)c1oc2ccc(Br)cc2c1-n1cccc1
InChIInChI=1S/C14H10BrNO3/c1-18-14(17)13-12(16-6-2-3-7-16)10-8-9(15)4-5-11(10)19-13/h2-8H,1H3
InChIKeyNFGRNADOIZUJGR-UHFFFAOYSA-N
XLogP3.77
TPSA44.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.14
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 5-bromo-3-pyrrol-1-yl-1-benzofuran-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 5-bromo-3-pyrrol-1-yl-1-benzofuran-2-carboxylate?
The IUPAC name of methyl 5-bromo-3-pyrrol-1-yl-1-benzofuran-2-carboxylate (CID 653443) is methyl 5-bromo-3-pyrrol-1-yl-1-benzofuran-2-carboxylate.
What is the SMILES notation for methyl 5-bromo-3-pyrrol-1-yl-1-benzofuran-2-carboxylate?
The canonical SMILES for methyl 5-bromo-3-pyrrol-1-yl-1-benzofuran-2-carboxylate is COC(=O)c1oc2ccc(Br)cc2c1-n1cccc1.
What is the InChIKey of methyl 5-bromo-3-pyrrol-1-yl-1-benzofuran-2-carboxylate?
The InChIKey is NFGRNADOIZUJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrNO3/c1-18-14(17)13-12(16-6-2-3-7-16)10-8-9(15)4-5-11(10)19-13/h2-8H,1H3.
What are the key properties of methyl 5-bromo-3-pyrrol-1-yl-1-benzofuran-2-carboxylate?
methyl 5-bromo-3-pyrrol-1-yl-1-benzofuran-2-carboxylate has a molecular weight of 320.14 g/mol, XLogP of 3.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-3-pyrrol-1-yl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 653443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).