ethyl 3,5-dibromo-1-methoxy-4-[2,3,4-tris(hydroxymethyl)phenyl]pyrrole-2-carboxylate

C17H19Br2NO6 — CID 122608163

IUPACethyl 3,5-dibromo-1-methoxy-4-[2,3,4-tris(hydroxymethyl)phenyl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(Br)c(-c2ccc(CO)c(CO)c2CO)c(Br)n1OC
InChIInChI=1S/C17H19Br2NO6/c1-3-26-17(24)15-14(18)13(16(19)20(15)25-2)10-5-4-9(6-21)11(7-22)12(10)8-23/h4-5,21-23H,3,6-8H2,1-2H3
InChIKeyAPMLPUSBKPCBPV-UHFFFAOYSA-N
MW493.15 g/mol
LogP2.39
Rot. Bonds7

About ethyl 3,5-dibromo-1-methoxy-4-[2,3,4-tris(hydroxymethyl)phenyl]pyrrole-2-carboxylate

ethyl 3,5-dibromo-1-methoxy-4-[2,3,4-tris(hydroxymethyl)phenyl]pyrrole-2-carboxylate (PubChem CID 122608163) has the molecular formula C17H19Br2NO6 and a molecular weight of 493.15 g/mol. Its IUPAC name is ethyl 3,5-dibromo-1-methoxy-4-[2,3,4-tris(hydroxymethyl)phenyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3,5-dibromo-1-methoxy-4-[2,3,4-tris(hydroxymethyl)phenyl]pyrrole-2-carboxylate
PubChem CID122608163
Molecular FormulaC17H19Br2NO6
Molecular Weight493.15 g/mol
Exact Mass490.96
IUPAC Nameethyl 3,5-dibromo-1-methoxy-4-[2,3,4-tris(hydroxymethyl)phenyl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(Br)c(-c2ccc(CO)c(CO)c2CO)c(Br)n1OC
InChIInChI=1S/C17H19Br2NO6/c1-3-26-17(24)15-14(18)13(16(19)20(15)25-2)10-5-4-9(6-21)11(7-22)12(10)8-23/h4-5,21-23H,3,6-8H2,1-2H3
InChIKeyAPMLPUSBKPCBPV-UHFFFAOYSA-N
XLogP2.39
TPSA101.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.15
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-dibromo-1-methoxy-4-[2,3,4-tris(hydroxymethyl)phenyl]pyrrole-2-carboxylate?
The IUPAC name of ethyl 3,5-dibromo-1-methoxy-4-[2,3,4-tris(hydroxymethyl)phenyl]pyrrole-2-carboxylate (CID 122608163) is ethyl 3,5-dibromo-1-methoxy-4-[2,3,4-tris(hydroxymethyl)phenyl]pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3,5-dibromo-1-methoxy-4-[2,3,4-tris(hydroxymethyl)phenyl]pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3,5-dibromo-1-methoxy-4-[2,3,4-tris(hydroxymethyl)phenyl]pyrrole-2-carboxylate is CCOC(=O)c1c(Br)c(-c2ccc(CO)c(CO)c2CO)c(Br)n1OC.
What is the InChIKey of ethyl 3,5-dibromo-1-methoxy-4-[2,3,4-tris(hydroxymethyl)phenyl]pyrrole-2-carboxylate?
The InChIKey is APMLPUSBKPCBPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Br2NO6/c1-3-26-17(24)15-14(18)13(16(19)20(15)25-2)10-5-4-9(6-21)11(7-22)12(10)8-23/h4-5,21-23H,3,6-8H2,1-2H3.
What are the key properties of ethyl 3,5-dibromo-1-methoxy-4-[2,3,4-tris(hydroxymethyl)phenyl]pyrrole-2-carboxylate?
ethyl 3,5-dibromo-1-methoxy-4-[2,3,4-tris(hydroxymethyl)phenyl]pyrrole-2-carboxylate has a molecular weight of 493.15 g/mol, XLogP of 2.39, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5-dibromo-1-methoxy-4-[2,3,4-tris(hydroxymethyl)phenyl]pyrrole-2-carboxylate is sourced from PubChem (CID 122608163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).