propyl 5-[(2-aminoethylamino)methyl]-3-bromo-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate

C20H28BrN3O5 — CID 122607872

IUPACpropyl 5-[(2-aminoethylamino)methyl]-3-bromo-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
SMILESCCCOC(=O)c1[nH]c(CNCCN)c(-c2ccc(CO)c(CO)c2CO)c1Br
InChIInChI=1S/C20H28BrN3O5/c1-2-7-29-20(28)19-18(21)17(16(24-19)8-23-6-5-22)13-4-3-12(9-25)14(10-26)15(13)11-27/h3-4,23-27H,2,5-11,22H2,1H3
InChIKeyBNINFZXCKWZASP-UHFFFAOYSA-N
MW470.36 g/mol
LogP1.54
Rot. Bonds11

About propyl 5-[(2-aminoethylamino)methyl]-3-bromo-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate

propyl 5-[(2-aminoethylamino)methyl]-3-bromo-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate (PubChem CID 122607872) has the molecular formula C20H28BrN3O5 and a molecular weight of 470.36 g/mol. Its IUPAC name is propyl 5-[(2-aminoethylamino)methyl]-3-bromo-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namepropyl 5-[(2-aminoethylamino)methyl]-3-bromo-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
PubChem CID122607872
Molecular FormulaC20H28BrN3O5
Molecular Weight470.36 g/mol
Exact Mass469.12
IUPAC Namepropyl 5-[(2-aminoethylamino)methyl]-3-bromo-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
SMILESCCCOC(=O)c1[nH]c(CNCCN)c(-c2ccc(CO)c(CO)c2CO)c1Br
InChIInChI=1S/C20H28BrN3O5/c1-2-7-29-20(28)19-18(21)17(16(24-19)8-23-6-5-22)13-4-3-12(9-25)14(10-26)15(13)11-27/h3-4,23-27H,2,5-11,22H2,1H3
InChIKeyBNINFZXCKWZASP-UHFFFAOYSA-N
XLogP1.54
TPSA140.83 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.36
LogP ≤ 51.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propyl 5-[(2-aminoethylamino)methyl]-3-bromo-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of propyl 5-[(2-aminoethylamino)methyl]-3-bromo-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate (CID 122607872) is propyl 5-[(2-aminoethylamino)methyl]-3-bromo-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for propyl 5-[(2-aminoethylamino)methyl]-3-bromo-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for propyl 5-[(2-aminoethylamino)methyl]-3-bromo-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate is CCCOC(=O)c1[nH]c(CNCCN)c(-c2ccc(CO)c(CO)c2CO)c1Br.
What is the InChIKey of propyl 5-[(2-aminoethylamino)methyl]-3-bromo-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate?
The InChIKey is BNINFZXCKWZASP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28BrN3O5/c1-2-7-29-20(28)19-18(21)17(16(24-19)8-23-6-5-22)13-4-3-12(9-25)14(10-26)15(13)11-27/h3-4,23-27H,2,5-11,22H2,1H3.
What are the key properties of propyl 5-[(2-aminoethylamino)methyl]-3-bromo-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate?
propyl 5-[(2-aminoethylamino)methyl]-3-bromo-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate has a molecular weight of 470.36 g/mol, XLogP of 1.54, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 5-[(2-aminoethylamino)methyl]-3-bromo-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 122607872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).