ethyl 3-bromo-5-(methylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate

C18H23BrN2O5 — CID 122607936

IUPACethyl 3-bromo-5-(methylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(CNC)c(-c2ccc(CO)c(CO)c2CO)c1Br
InChIInChI=1S/C18H23BrN2O5/c1-3-26-18(25)17-16(19)15(14(21-17)6-20-2)11-5-4-10(7-22)12(8-23)13(11)9-24/h4-5,20-24H,3,6-9H2,1-2H3
InChIKeyUWBIJNNMADDAGX-UHFFFAOYSA-N
MW427.30 g/mol
LogP1.82
Rot. Bonds8

About ethyl 3-bromo-5-(methylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate

ethyl 3-bromo-5-(methylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate (PubChem CID 122607936) has the molecular formula C18H23BrN2O5 and a molecular weight of 427.30 g/mol. Its IUPAC name is ethyl 3-bromo-5-(methylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-bromo-5-(methylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
PubChem CID122607936
Molecular FormulaC18H23BrN2O5
Molecular Weight427.30 g/mol
Exact Mass426.08
IUPAC Nameethyl 3-bromo-5-(methylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(CNC)c(-c2ccc(CO)c(CO)c2CO)c1Br
InChIInChI=1S/C18H23BrN2O5/c1-3-26-18(25)17-16(19)15(14(21-17)6-20-2)11-5-4-10(7-22)12(8-23)13(11)9-24/h4-5,20-24H,3,6-9H2,1-2H3
InChIKeyUWBIJNNMADDAGX-UHFFFAOYSA-N
XLogP1.82
TPSA114.81 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.30
LogP ≤ 51.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-(methoxymethyl)-5-(methylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
CID 122607979
ethyl 3-bromo-5-chloro-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
CID 122608132
carbon dioxide;propyl 3-bromo-5-(ethylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
CID 157061748
propyl 5-[(2-aminoethylamino)methyl]-3-bromo-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
CID 122607872
ethyl 3-bromo-5-isocyano-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
CID 140745533
ethyl 3-chloro-5-(ethylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate;sulfur trioxide
CID 159281291
carbon dioxide;ethyl 3-chloro-5-(ethylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
CID 158988515
ethyl 3-chloro-5-[(2-hydroxyethylamino)methyl]-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
CID 122607877
propan-2-yl 5-(aminomethyl)-3-bromo-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
CID 122607808
carbon dioxide;methyl 3-chloro-5-(methylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
CID 160877338
ethyl 5-(aminomethyl)-3-(cyclopropanecarbonyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
CID 122608033
ethyl 3,5-dibromo-1-methoxy-4-[2,3,4-tris(hydroxymethyl)phenyl]pyrrole-2-carboxylate
CID 122608163

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-5-(methylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3-bromo-5-(methylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate (CID 122607936) is ethyl 3-bromo-5-(methylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-bromo-5-(methylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-bromo-5-(methylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(CNC)c(-c2ccc(CO)c(CO)c2CO)c1Br.
What is the InChIKey of ethyl 3-bromo-5-(methylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate?
The InChIKey is UWBIJNNMADDAGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN2O5/c1-3-26-18(25)17-16(19)15(14(21-17)6-20-2)11-5-4-10(7-22)12(8-23)13(11)9-24/h4-5,20-24H,3,6-9H2,1-2H3.
What are the key properties of ethyl 3-bromo-5-(methylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate?
ethyl 3-bromo-5-(methylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate has a molecular weight of 427.30 g/mol, XLogP of 1.82, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-5-(methylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 122607936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).