propyl 5-(aminomethyl)-3-chloro-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate

C18H23ClN2O5 — CID 122607799

IUPACpropyl 5-(aminomethyl)-3-chloro-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
SMILESCCCOC(=O)c1[nH]c(CN)c(-c2ccc(CO)c(CO)c2CO)c1Cl
InChIInChI=1S/C18H23ClN2O5/c1-2-5-26-18(25)17-16(19)15(14(6-20)21-17)11-4-3-10(7-22)12(8-23)13(11)9-24/h3-4,21-24H,2,5-9,20H2,1H3
InChIKeyUGYGWFBQGOCKSO-UHFFFAOYSA-N
MW382.84 g/mol
LogP1.84
Rot. Bonds8

About propyl 5-(aminomethyl)-3-chloro-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate

propyl 5-(aminomethyl)-3-chloro-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate (PubChem CID 122607799) has the molecular formula C18H23ClN2O5 and a molecular weight of 382.84 g/mol. Its IUPAC name is propyl 5-(aminomethyl)-3-chloro-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namepropyl 5-(aminomethyl)-3-chloro-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
PubChem CID122607799
Molecular FormulaC18H23ClN2O5
Molecular Weight382.84 g/mol
Exact Mass382.13
IUPAC Namepropyl 5-(aminomethyl)-3-chloro-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
SMILESCCCOC(=O)c1[nH]c(CN)c(-c2ccc(CO)c(CO)c2CO)c1Cl
InChIInChI=1S/C18H23ClN2O5/c1-2-5-26-18(25)17-16(19)15(14(6-20)21-17)11-4-3-10(7-22)12(8-23)13(11)9-24/h3-4,21-24H,2,5-9,20H2,1H3
InChIKeyUGYGWFBQGOCKSO-UHFFFAOYSA-N
XLogP1.84
TPSA128.80 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.84
LogP ≤ 51.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propyl 5-(aminomethyl)-3-chloro-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of propyl 5-(aminomethyl)-3-chloro-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate (CID 122607799) is propyl 5-(aminomethyl)-3-chloro-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for propyl 5-(aminomethyl)-3-chloro-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for propyl 5-(aminomethyl)-3-chloro-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate is CCCOC(=O)c1[nH]c(CN)c(-c2ccc(CO)c(CO)c2CO)c1Cl.
What is the InChIKey of propyl 5-(aminomethyl)-3-chloro-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate?
The InChIKey is UGYGWFBQGOCKSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN2O5/c1-2-5-26-18(25)17-16(19)15(14(6-20)21-17)11-4-3-10(7-22)12(8-23)13(11)9-24/h3-4,21-24H,2,5-9,20H2,1H3.
What are the key properties of propyl 5-(aminomethyl)-3-chloro-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate?
propyl 5-(aminomethyl)-3-chloro-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate has a molecular weight of 382.84 g/mol, XLogP of 1.84, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 5-(aminomethyl)-3-chloro-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 122607799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).