ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-2-methyl-1-benzofuran-3-carboxylate

C15H18BrNO4 — CID 1405662

IUPACethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-2-methyl-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc2cc(Br)c(O)c(CN(C)C)c12
InChIInChI=1S/C15H18BrNO4/c1-5-20-15(19)12-8(2)21-11-6-10(16)14(18)9(13(11)12)7-17(3)4/h6,18H,5,7H2,1-4H3
InChIKeyPDFOXVIMQJRLDC-UHFFFAOYSA-N
MW356.22 g/mol
LogP3.45
Rot. Bonds4

About ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-2-methyl-1-benzofuran-3-carboxylate

ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-2-methyl-1-benzofuran-3-carboxylate (PubChem CID 1405662) has the molecular formula C15H18BrNO4 and a molecular weight of 356.22 g/mol. Its IUPAC name is ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-2-methyl-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-2-methyl-1-benzofuran-3-carboxylate
PubChem CID1405662
Molecular FormulaC15H18BrNO4
Molecular Weight356.22 g/mol
Exact Mass355.04
IUPAC Nameethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-2-methyl-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc2cc(Br)c(O)c(CN(C)C)c12
InChIInChI=1S/C15H18BrNO4/c1-5-20-15(19)12-8(2)21-11-6-10(16)14(18)9(13(11)12)7-17(3)4/h6,18H,5,7H2,1-4H3
InChIKeyPDFOXVIMQJRLDC-UHFFFAOYSA-N
XLogP3.45
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.22
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-2-methyl-1-benzofuran-3-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

ethyl 6-bromo-5-hydroxy-2-methyl-1-benzofuran-3-carboxylate
CID 687106
ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-[(N-methylanilino)methyl]indole-3-carboxylate
CID 14741272
ethyl 4,6-bis[(dimethylamino)methyl]-5-hydroxy-2-methyl-1H-indole-3-carboxylate;dihydrochloride
CID 13181226
ethyl 6-bromo-4-(dimethylamino(113C)methyl)-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate
CID 71695228
ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-propan-2-yl-2-[(4-propan-2-ylphenyl)-sulfanylmethyl]indole-3-carboxylate
CID 87322103
ethyl 6-bromo-2-[(4-cyanophenoxy)methyl]-4-[(dimethylamino)methyl]-5-hydroxy-1-methylindole-3-carboxylate
CID 50742610
ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-propan-2-yl-2-[(4-propan-2-ylphenyl)sulfanylmethyl]indole-3-carboxylate
CID 59820705
ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate;phosphoric acid
CID 11613939
ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(3-phenoxy-1-sulfanylpropyl)indole-3-carboxylate
CID 87321590
ethyl 4-[(dimethylamino)methyl]-5-hydroxy-6-methoxy-2-methyl-1H-indole-3-carboxylate;hydrochloride
CID 134117987
(5-bromo-1-benzofuran-2-yl)-[4-[(dimethylamino)methyl]-5-hydroxy-2-methyl-1-benzofuran-3-yl]methanone;hydrochloride
CID 3076959
ethyl 2-(3,4-dimethoxyphenyl)-4-[(dimethylamino)methyl]-5-hydroxy-1-benzofuran-3-carboxylate;hydrochloride
CID 24834988

Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-2-methyl-1-benzofuran-3-carboxylate?
The IUPAC name of ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-2-methyl-1-benzofuran-3-carboxylate (CID 1405662) is ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-2-methyl-1-benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-2-methyl-1-benzofuran-3-carboxylate?
The canonical SMILES for ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-2-methyl-1-benzofuran-3-carboxylate is CCOC(=O)c1c(C)oc2cc(Br)c(O)c(CN(C)C)c12.
What is the InChIKey of ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-2-methyl-1-benzofuran-3-carboxylate?
The InChIKey is PDFOXVIMQJRLDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO4/c1-5-20-15(19)12-8(2)21-11-6-10(16)14(18)9(13(11)12)7-17(3)4/h6,18H,5,7H2,1-4H3.
What are the key properties of ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-2-methyl-1-benzofuran-3-carboxylate?
ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-2-methyl-1-benzofuran-3-carboxylate has a molecular weight of 356.22 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-2-methyl-1-benzofuran-3-carboxylate is sourced from PubChem (CID 1405662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).