propan-2-yl 5-(aminomethyl)-3-bromo-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate

C18H23BrN2O5 — CID 122607808

IUPACpropan-2-yl 5-(aminomethyl)-3-bromo-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
SMILESCC(C)OC(=O)c1[nH]c(CN)c(-c2ccc(CO)c(CO)c2CO)c1Br
InChIInChI=1S/C18H23BrN2O5/c1-9(2)26-18(25)17-16(19)15(14(5-20)21-17)11-4-3-10(6-22)12(7-23)13(11)8-24/h3-4,9,21-24H,5-8,20H2,1-2H3
InChIKeyOKLCVKTZYIYQNE-UHFFFAOYSA-N
MW427.30 g/mol
LogP1.95
Rot. Bonds7

About propan-2-yl 5-(aminomethyl)-3-bromo-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate

propan-2-yl 5-(aminomethyl)-3-bromo-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate (PubChem CID 122607808) has the molecular formula C18H23BrN2O5 and a molecular weight of 427.30 g/mol. Its IUPAC name is propan-2-yl 5-(aminomethyl)-3-bromo-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-(aminomethyl)-3-bromo-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
PubChem CID122607808
Molecular FormulaC18H23BrN2O5
Molecular Weight427.30 g/mol
Exact Mass426.08
IUPAC Namepropan-2-yl 5-(aminomethyl)-3-bromo-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
SMILESCC(C)OC(=O)c1[nH]c(CN)c(-c2ccc(CO)c(CO)c2CO)c1Br
InChIInChI=1S/C18H23BrN2O5/c1-9(2)26-18(25)17-16(19)15(14(5-20)21-17)11-4-3-10(6-22)12(7-23)13(11)8-24/h3-4,9,21-24H,5-8,20H2,1-2H3
InChIKeyOKLCVKTZYIYQNE-UHFFFAOYSA-N
XLogP1.95
TPSA128.80 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.30
LogP ≤ 51.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-(aminomethyl)-3-bromo-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of propan-2-yl 5-(aminomethyl)-3-bromo-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate (CID 122607808) is propan-2-yl 5-(aminomethyl)-3-bromo-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for propan-2-yl 5-(aminomethyl)-3-bromo-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for propan-2-yl 5-(aminomethyl)-3-bromo-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate is CC(C)OC(=O)c1[nH]c(CN)c(-c2ccc(CO)c(CO)c2CO)c1Br.
What is the InChIKey of propan-2-yl 5-(aminomethyl)-3-bromo-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate?
The InChIKey is OKLCVKTZYIYQNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN2O5/c1-9(2)26-18(25)17-16(19)15(14(5-20)21-17)11-4-3-10(6-22)12(7-23)13(11)8-24/h3-4,9,21-24H,5-8,20H2,1-2H3.
What are the key properties of propan-2-yl 5-(aminomethyl)-3-bromo-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate?
propan-2-yl 5-(aminomethyl)-3-bromo-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate has a molecular weight of 427.30 g/mol, XLogP of 1.95, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-(aminomethyl)-3-bromo-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 122607808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).